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

• ChemBase编号: 628942
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(=O)n(c(nc1CCN(Cc1n(c3nccc(c3)C)ccc1)CC2)C)C
• Canonical SMILES: Cc1ccnc(c1)n1cccc1CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C21H25N5O/c1-15-6-9-22-20(13-15)26-10-4-5-17(26)14-25-11-7-18-19(8-12-25)23-16(2)24(3)21(18)27/h4-6,9-10,13H,7-8,11-12,14H2,1-3H3
• InChIKey: AUCZZNLSDJPMHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-{[1-(4-methylpyridin-2-yl)pyrrol-2-yl]methyl}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-{[1-(4-methylpyridin-2-yl)-1H-pyrrol-2-yl]methyl}-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.89571726
• LogD (pH = 7.4): 0.85840183
• Log P: 2.056678
• 摩尔折射率: 118.2672 cm^3
• 极化性: 40.520576 Å^3
• 极化表面积: 53.73 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.35
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 3