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

• ChemBase编号: 831492
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(C(CN(C(=O)Cc2c(nc(nc2C)N)C)CCC1)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cc1c(C)nc(nc1C)N)C
• InChI: InChI=1S/C20H33N5O/c1-13(2)18-12-25(9-5-8-24(18)11-16-6-7-16)19(26)10-17-14(3)22-20(21)23-15(17)4/h13,16,18H,5-12H2,1-4H3,(H2,21,22,23)
• InChIKey: FVBVSGVJECSHGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1407552
• LogD (pH = 7.4): -0.82531935
• Log P: 1.4322205
• 摩尔折射率: 105.7468 cm^3
• 极化性: 40.262356 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.93
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5