N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 716195
• 分子式: C20H26ClN5O
• 平均质量: 387.90634
• 单一同位素质量: 387.18258816
• SMILES: c1(nc(c(C(=O)NCC(N2CCCC2)c2ccc(cc2)Cl)cn1)C)N(C)C
• Canonical SMILES: Clc1ccc(cc1)C(N1CCCC1)CNC(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H26ClN5O/c1-14-17(12-23-20(24-14)25(2)3)19(27)22-13-18(26-10-4-5-11-26)15-6-8-16(21)9-7-15/h6-9,12,18H,4-5,10-11,13H2,1-3H3,(H,22,27)
• InChIKey: HODYDJXOXXGQGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-chlorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0147676
• LogD (pH = 7.4): 2.581706
• Log P: 2.8549788
• 摩尔折射率: 110.3112 cm^3
• 极化性: 41.269188 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.55
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6