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

• ChemBase编号: 402257
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12c(=O)n(c(nc1CCN(Cc1nc(ccc1O)C)CC2)C)C
• Canonical SMILES: Cc1ccc(c(n1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C)O
• InChI: InChI=1S/C17H22N4O2/c1-11-4-5-16(22)15(18-11)10-21-8-6-13-14(7-9-21)19-12(2)20(3)17(13)23/h4-5,22H,6-10H2,1-3H3
• InChIKey: JULOKUJTEMYHJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-hydroxy-6-methylpyridin-2-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-6-methylpyridin-2-yl)methyl]-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(3-hydroxy-6-methylpyridin-2-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: 8.566369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6932037
• LogD (pH = 7.4): -0.95318973
• Log P: -0.58839995
• 摩尔折射率: 89.3328 cm^3
• 极化性: 33.82245 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.14
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 2