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

• ChemBase编号: 844164
• 分子式: C27H34N6O2
• 平均质量: 474.59786
• 单一同位素质量: 474.27432436
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N1CCC(C1)N(CC)CC
• InChI: InChI=1S/C27H34N6O2/c1-4-31(5-2)21-13-14-32(17-21)26(34)23-16-29-33(24(23)18-35-3)27-28-15-20-11-8-10-19-9-6-7-12-22(19)25(20)30-27/h6-7,9,12,15-16,21H,4-5,8,10-11,13-14,17-18H2,1-3H3
• InChIKey: JYZTTYYXHYBWBO-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-(methoxymethyl)-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-(methoxymethyl)pyrazole-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-(methoxymethyl)-1H-pyrazol-4-yl]carbonyl}-N,N-diethyl-3-pyrrolidinamine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.59
• LOG S: -4.2
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7

JChem

• LogD (pH = 5.5): 0.28467804
• LogD (pH = 7.4): 1.6739467
• Log P: 3.6293337
• 摩尔折射率: 139.0747 cm^3
• 极化性: 53.284847 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0