4-(cyclopropylmethyl)-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 830466
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(CN(C(=O)c2c(nc(nc2)C(C)C)C)CCC1=O)C(C)C)CC1CC1
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)C(=O)c1cnc(nc1C)C(C)C)C
• InChI: InChI=1S/C21H32N4O2/c1-13(2)18-12-24(9-8-19(26)25(18)11-16-6-7-16)21(27)17-10-22-20(14(3)4)23-15(17)5/h10,13-14,16,18H,6-9,11-12H2,1-5H3
• InChIKey: SORYDZWKLGFMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylmethyl)-1-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-(cyclopropylmethyl)-3-isopropyl-1-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(cyclopropylmethyl)-3-isopropyl-1-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4485729
• LogD (pH = 7.4): 2.4486856
• Log P: 2.448687
• 摩尔折射率: 105.7984 cm^3
• 极化性: 40.445465 Å^3
• 极化表面积: 66.4 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: 0
• Log P: 1.61
• LOG S: -3.29
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5