N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide

• ChemBase编号: 493006
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C(=O)(Nc1c(c(N2CCCC2)ccc1)C)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)c1ncccn1)Nc1cccc(c1C)N1CCCC1
• InChI: InChI=1S/C21H28N6O/c1-17-18(7-4-8-19(17)25-11-2-3-12-25)24-21(28)27-14-6-13-26(15-16-27)20-22-9-5-10-23-20/h4-5,7-10H,2-3,6,11-16H2,1H3,(H,24,28)
• InChIKey: FXKGDHMHPDDRQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-[2-methyl-3-(pyrrolidin-1-yl)phenyl]-4-(pyrimidin-2-yl)-1,4-diazepane-1-carboxamide
• 别名: N-(2-methyl-3-pyrrolidin-1-ylphenyl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.490737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.848512
• LogD (pH = 7.4): 2.904738
• Log P: 2.9055007
• 摩尔折射率: 114.4262 cm^3
• 极化性: 41.46901 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.48
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3