5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 364931
• 分子式: C28H34N6O
• 平均质量: 470.60916
• 单一同位素质量: 470.27940974
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)C
• InChI: InChI=1S/C28H34N6O/c1-32-14-6-7-19(17-32)18-33(2)27(35)24-16-30-34(26(24)21-12-13-21)28-29-15-22-10-5-9-20-8-3-4-11-23(20)25(22)31-28/h3-4,8,11,15-16,19,21H,5-7,9-10,12-14,17-18H2,1-2H3
• InChIKey: GVEWDKSPMVFZBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-methyl-N-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1858006
• LogD (pH = 7.4): 2.8419862
• Log P: 4.305388
• 摩尔折射率: 140.0606 cm^3
• 极化性: 53.6392 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.39
• LOG S: -5.45
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5