7-(5-butylpyridine-2-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 597174
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1ncc(cc1)CCCC)CC2)C)C
• Canonical SMILES: CCCCc1ccc(nc1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C20H26N4O2/c1-4-5-6-15-7-8-18(21-13-15)20(26)24-11-9-16-17(10-12-24)22-14(2)23(3)19(16)25/h7-8,13H,4-6,9-12H2,1-3H3
• InChIKey: WEZSNAIFJKUJJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-butylpyridine-2-carbonyl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(5-butylpyridine-2-carbonyl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-[(5-butylpyridin-2-yl)carbonyl]-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.656811
• LogD (pH = 7.4): 1.6568522
• Log P: 1.6568528
• 摩尔折射率: 102.0839 cm^3
• 极化性: 38.215405 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.76
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4