N-({1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 352367
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1cncnc1)NCC1CN(Cc2cc(c(cc2C)C)C)CC1
• Canonical SMILES: Cc1cc(C)c(cc1CN1CCC(C1)CNC(=O)c1cncnc1)C
• InChI: InChI=1S/C20H26N4O/c1-14-6-16(3)18(7-15(14)2)12-24-5-4-17(11-24)8-23-20(25)19-9-21-13-22-10-19/h6-7,9-10,13,17H,4-5,8,11-12H2,1-3H3,(H,23,25)
• InChIKey: LIMJYKDXSKDFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-({1-[(2,4,5-trimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyrimidine-5-carboxamide
• 别名: N-{[1-(2,4,5-trimethylbenzyl)pyrrolidin-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.852495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84715927
• LogD (pH = 7.4): 0.59052944
• Log P: 2.473184
• 摩尔折射率: 102.0029 cm^3
• 极化性: 38.107414 Å^3
• 极化表面积: 58.12 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: 2.09
• LOG S: -3.45
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5