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

• ChemBase编号: 751045
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c12c(=O)n(c(nc1CCN(c1c(C#N)ccc(n1)C)CC2)C)C
• Canonical SMILES: N#Cc1ccc(nc1N1CCc2c(CC1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C17H19N5O/c1-11-4-5-13(10-18)16(19-11)22-8-6-14-15(7-9-22)20-12(2)21(3)17(14)23/h4-5H,6-9H2,1-3H3
• InChIKey: QQDMGGBCJCDLIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81104267
• LogD (pH = 7.4): 0.8157895
• Log P: 0.8158504
• 摩尔折射率: 89.7951 cm^3
• 极化性: 32.82734 Å^3
• 极化表面积: 72.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.6
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 1