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

• ChemBase编号: 591350
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(=O)[nH]c(nc1CCN(C(=O)CCc1c(nc(nc1C)O)C)CC2)C
• Canonical SMILES: Oc1nc(C)c(c(n1)C)CCC(=O)N1CCc2c(CC1)nc([nH]c2=O)C
• InChI: InChI=1S/C18H23N5O3/c1-10-13(11(2)20-18(26)19-10)4-5-16(24)23-8-6-14-15(7-9-23)21-12(3)22-17(14)25/h4-9H2,1-3H3,(H,19,20,26)(H,21,22,25)
• InChIKey: WFNUKXMJTGXKTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-methyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-methyl-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)propanoyl]-2-methyl-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• 极化性: 36.27954 Å^3
• 极化表面积: 107.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.231186
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44302848
• LogD (pH = 7.4): -0.4485735
• Log P: -0.44294384
• 摩尔折射率: 97.2985 cm^3

Provided by Chembridge

• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.32