1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-2-methyl-1,4-diazepan-5-one

• ChemBase编号: 363885
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1CCC(=O)NCC1C
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)CCn1c(C)cc(nc1=O)C)C
• InChI: InChI=1S/C15H22N4O3/c1-10-8-11(2)19(15(22)17-10)7-5-14(21)18-6-4-13(20)16-9-12(18)3/h8,12H,4-7,9H2,1-3H3,(H,16,20)
• InChIKey: RIMLXLNYOJELJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-2-methyl-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-2-methyl-1,4-diazepan-5-one
• 别名: 1-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-2-methyl-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.301357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.232398
• LogD (pH = 7.4): -1.2323974
• Log P: -1.2323974
• 摩尔折射率: 82.6234 cm^3
• 极化性: 31.071192 Å^3
• 极化表面积: 82.08 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: -0.18
• LOG S: -2.59
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3