2-{[2-(3-methylpyridin-2-yl)ethyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 546088
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: [nH]1c(=O)c2c(nc1NCCc1ncccc1C)CCNCC2
• Canonical SMILES: Cc1cccnc1CCNc1nc2CCNCCc2c(=O)[nH]1
• InChI: InChI=1S/C16H21N5O/c1-11-3-2-7-18-13(11)6-10-19-16-20-14-5-9-17-8-4-12(14)15(22)21-16/h2-3,7,17H,4-6,8-10H2,1H3,(H2,19,20,21,22)
• InChIKey: RUNYWZSOZQBTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-methylpyridin-2-yl)ethyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 2-{[2-(3-methylpyridin-2-yl)ethyl]amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 2-{[2-(3-methylpyridin-2-yl)ethyl]amino}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 8.834598
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0349598
• LogD (pH = 7.4): -1.8073367
• Log P: -0.6146981
• 摩尔折射率: 85.883 cm^3
• 极化性: 32.434177 Å^3
• 极化表面积: 78.41 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: 3
• Log P: 0.28
• LOG S: -1.63
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4