7-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 327561
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(=O)n(c(nc1CCN(Cc1cnc(nc1)NCC)CC2)C)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H24N6O/c1-4-18-17-19-9-13(10-20-17)11-23-7-5-14-15(6-8-23)21-12(2)22(3)16(14)24/h9-10H,4-8,11H2,1-3H3,(H,18,19,20)
• InChIKey: NLCMBOILNJPQGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-{[2-(ethylamino)pyrimidin-5-yl]methyl}-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-{[2-(ethylamino)pyrimidin-5-yl]methyl}-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

• Acid pKa: 16.007002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.559566
• LogD (pH = 7.4): -0.80018926
• Log P: -0.13018641
• 摩尔折射率: 96.9922 cm^3
• 极化性: 35.384712 Å^3
• 极化表面积: 73.72 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.94
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4