7-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 598950
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c1(c(n(nc1C)C)N1CCOCC1)CN1CCc2c(=O)n(c(nc2CC1)C)C
• Canonical SMILES: Cn1nc(c(c1N1CCOCC1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C20H30N6O2/c1-14-17(19(24(4)22-14)26-9-11-28-12-10-26)13-25-7-5-16-18(6-8-25)21-15(2)23(3)20(16)27/h5-13H2,1-4H3
• InChIKey: XPGVLWKXRJQCQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]methyl}-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)methyl]-2,3-dimethyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.953133
• LogD (pH = 7.4): -1.183293
• Log P: -0.1769835
• 摩尔折射率: 121.6908 cm^3
• 极化性: 41.158943 Å^3
• 极化表面积: 66.2 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: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.28
• 极化表面积: 68.42 Å^2
• 可自由旋转的化学键: 3