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

• ChemBase编号: 755996
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12c(=O)n(c(nc1CCN(C(=O)c1cc(ncc1)NC)CC2)C)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H21N5O2/c1-11-20-14-6-9-22(8-5-13(14)17(24)21(11)3)16(23)12-4-7-19-15(10-12)18-2/h4,7,10H,5-6,8-9H2,1-3H3,(H,18,19)
• InChIKey: GCJPGHIJROAEIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-7-[2-(methylamino)pyridine-4-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2,3-dimethyl-7-[2-(methylamino)pyridine-4-carbonyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2,3-dimethyl-7-[2-(methylamino)isonicotinoyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5979227
• LogD (pH = 7.4): -0.5101409
• Log P: -0.50888926
• 摩尔折射率: 94.119 cm^3
• 极化性: 33.92527 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.56
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 2