2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 621537
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(CC(=O)N2CCN(c3c(cncc3)C)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C19H26N6O/c1-13-12-21-6-5-17(13)24-7-4-8-25(10-9-24)18(26)11-16-14(2)22-19(20)23-15(16)3/h5-6,12H,4,7-11H2,1-3H3,(H2,20,22,23)
• InChIKey: KAPFJCQJWJAHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6211807
• LogD (pH = 7.4): -0.39247298
• Log P: 0.5344422
• 摩尔折射率: 103.7732 cm^3
• 极化性: 38.17694 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.68
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3