N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 706279
• 分子式: C16H16ClN3O
• 平均质量: 301.77074
• 单一同位素质量: 301.09818983
• SMILES: C1(CC1)(c1ccc(cc1)Cl)CNC(=O)c1c(ncnc1)C
• Canonical SMILES: Clc1ccc(cc1)C1(CNC(=O)c2cncnc2C)CC1
• InChI: InChI=1S/C16H16ClN3O/c1-11-14(8-18-10-20-11)15(21)19-9-16(6-7-16)12-2-4-13(17)5-3-12/h2-5,8,10H,6-7,9H2,1H3,(H,19,21)
• InChIKey: LPOHVKXJFASNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: N-{[1-(4-chlorophenyl)cyclopropyl]methyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.236431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.151826
• LogD (pH = 7.4): 2.1518478
• Log P: 2.1518488
• 摩尔折射率: 82.5288 cm^3
• 极化性: 31.243805 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.41
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4