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

• ChemBase编号: 670183
• 分子式: C20H23ClN4O
• 平均质量: 370.87582
• 单一同位素质量: 370.15603906
• SMILES: c1(ncc(C(=O)NCC(N2CCCC2)c2ccc(cc2)Cl)cn1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)NCC(c1ccc(cc1)Cl)N1CCCC1
• InChI: InChI=1S/C20H23ClN4O/c21-17-7-5-14(6-8-17)18(25-9-1-2-10-25)13-24-20(26)16-11-22-19(23-12-16)15-3-4-15/h5-8,11-12,15,18H,1-4,9-10,13H2,(H,24,26)
• InChIKey: HPPILASFFWAISF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.144989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2168523
• LogD (pH = 7.4): 2.7594914
• Log P: 3.0098598
• 摩尔折射率: 103.3687 cm^3
• 极化性: 39.399258 Å^3
• 极化表面积: 58.12 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: 1.74
• LOG S: -3.39
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6