4-{5-methyl-4-[4-(morpholin-4-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: 707700
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C27H32N6O2/c1-19-24(26(34)32-11-9-22(10-12-32)31-13-15-35-16-14-31)18-29-33(19)27-28-17-21-7-4-6-20-5-2-3-8-23(20)25(21)30-27/h2-3,5,8,17-18,22H,4,6-7,9-16H2,1H3
• InChIKey: VUXFVEPKARRQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-methyl-4-[4-(morpholin-4-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-[4-(morpholin-4-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-{[4-(4-morpholinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3138018
• LogD (pH = 7.4): 2.8840184
• Log P: 3.1609607
• 摩尔折射率: 137.2225 cm^3
• 极化性: 52.480377 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.28
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3