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

• ChemBase编号: 329142
• 分子式: C26H32N6O
• 平均质量: 444.57188
• 单一同位素质量: 444.26375967
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)CC
• InChI: InChI=1S/C26H32N6O/c1-4-30(5-2)21-13-14-31(17-21)25(33)23-16-28-32(18(23)3)26-27-15-20-11-8-10-19-9-6-7-12-22(19)24(20)29-26/h6-7,9,12,15-16,21H,4-5,8,10-11,13-14,17H2,1-3H3
• InChIKey: PNHWAENXUNNNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methyl-1H-pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methylpyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• 别名: 1-{[1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}-N,N-diethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.68845403
• LogD (pH = 7.4): 2.0777302
• Log P: 4.0331173
• 摩尔折射率: 132.7798 cm^3
• 极化性: 50.685375 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: 4.08
• LOG S: -4.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2