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

• ChemBase编号: 553208
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c12c(=O)n(c(nc1CCN(Cc1c(c(ncc1CO)C)O)CC2)C)C
• Canonical SMILES: OCc1cnc(c(c1CN1CCc2c(CC1)c(=O)n(c(n2)C)C)O)C
• InChI: InChI=1S/C18H24N4O3/c1-11-17(24)15(13(10-23)8-19-11)9-22-6-4-14-16(5-7-22)20-12(2)21(3)18(14)25/h8,23-24H,4-7,9-10H2,1-3H3
• InChIKey: BTIYUHRERRDTBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-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-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl}-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-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

• Acid pKa: 8.206451
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9405675
• LogD (pH = 7.4): -2.2708867
• Log P: -1.7548016
• 摩尔折射率: 96.6709 cm^3
• 极化性: 36.292194 Å^3
• 极化表面积: 89.26 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: 6
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.7
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 3