7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 433383
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c12c(=O)n(c(nc1CCN(c1nc(nc(c1)OC)N)CC2)C)C
• Canonical SMILES: COc1nc(N)nc(c1)N1CCc2c(CC1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C15H20N6O2/c1-9-17-11-5-7-21(6-4-10(11)14(22)20(9)2)12-8-13(23-3)19-15(16)18-12/h8H,4-7H2,1-3H3,(H2,16,18,19)
• InChIKey: BHNHUGQPGFROCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2-amino-6-methoxypyrimidin-4-yl)-2,3-dimethyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(2-amino-6-methoxypyrimidin-4-yl)-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: 16.354687
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.91069615
• LogD (pH = 7.4): 0.2897652
• Log P: 0.40919244
• 摩尔折射率: 89.7263 cm^3
• 极化性: 32.03942 Å^3
• 极化表面积: 96.94 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.43
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 2