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

• ChemBase编号: 442119
• 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)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2)CC
• InChI: InChI=1S/C28H34N6O/c1-3-32(4-2)22-14-15-33(18-22)27(35)24-17-30-34(26(24)20-12-13-20)28-29-16-21-10-7-9-19-8-5-6-11-23(19)25(21)31-28/h5-6,8,11,16-17,20,22H,3-4,7,9-10,12-15,18H2,1-2H3
• InChIKey: RVTCQBUXMXZTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-1H-pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-(5-cyclopropyl-1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}pyrazole-4-carbonyl)-N,N-diethylpyrrolidin-3-amine
• 别名: 1-{[5-cyclopropyl-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-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): 1.1122255
• LogD (pH = 7.4): 2.5014994
• Log P: 4.456887
• 摩尔折射率: 139.9732 cm^3
• 极化性: 53.639175 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.53
• LOG S: -5.22
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3