6-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-propylpyridine-3-carboxamide

• ChemBase编号: 585076
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(=O)n(c(nc1CCN(c1ncc(C(=O)NCCC)cc1)CC2)C)C
• Canonical SMILES: CCCNC(=O)c1ccc(nc1)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C19H25N5O2/c1-4-9-20-18(25)14-5-6-17(21-12-14)24-10-7-15-16(8-11-24)22-13(2)23(3)19(15)26/h5-6,12H,4,7-11H2,1-3H3,(H,20,25)
• InChIKey: XXIXXGSQMAZFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-propylpyridine-3-carboxamide
• IUPAC传统名: 6-{2,3-dimethyl-4-oxo-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl}-N-propylpyridine-3-carboxamide
• 别名: 6-(2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)-N-propylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.61503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6936513
• LogD (pH = 7.4): 0.7807893
• Log P: 0.78203076
• 摩尔折射率: 102.7297 cm^3
• 极化性: 37.59624 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 1.43
• LOG S: -3.01
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4