4-{5-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene

• ChemBase编号: 453854
• 分子式: C28H28N6O
• 平均质量: 464.56152
• 单一同位素质量: 464.23245955
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C28H28N6O/c1-19-24(27(35)33-15-5-4-13-25(33)21-11-7-14-29-16-21)18-31-34(19)28-30-17-22-10-6-9-20-8-2-3-12-23(20)26(22)32-28/h2-3,7-8,11-12,14,16-18,25H,4-6,9-10,13,15H2,1H3
• InChIKey: YUMQYMCNYNWCJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• IUPAC传统名: 4-{5-methyl-4-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazol-1-yl}-3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaene
• 别名: 2-(5-methyl-4-{[2-(3-pyridinyl)-1-piperidinyl]carbonyl}-1H-pyrazol-1-yl)-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.700993
• LogD (pH = 7.4): 4.7686357
• Log P: 4.769589
• 摩尔折射率: 136.9648 cm^3
• 极化性: 52.32528 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.38
• LOG S: -6.35
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3