7-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 508172
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c12c(=O)[nH]cnc1CCN(CC2)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: O=c1[nH]cnc2c1CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-20(2,25)10-7-15-3-5-16(6-4-15)13-23-11-8-17-18(9-12-23)21-14-22-19(17)24/h3-6,14,25H,7-13H2,1-2H3,(H,21,22,24)
• InChIKey: OCLPHHIZQPRFLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[4-(3-hydroxy-3-methylbutyl)benzyl]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.595795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6018624
• LogD (pH = 7.4): -0.09949497
• Log P: 1.1500163
• 摩尔折射率: 101.2812 cm^3
• 极化性: 38.411873 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.15
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5