2-amino-N-(butan-2-yl)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 823995
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: C(=O)(c1nc(nc(c1)C)N)N(Cc1c(Cl)cccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1cc(C)nc(n1)N)Cc1ccccc1Cl)C
• InChI: InChI=1S/C17H21ClN4O/c1-4-12(3)22(10-13-7-5-6-8-14(13)18)16(23)15-9-11(2)20-17(19)21-15/h5-9,12H,4,10H2,1-3H3,(H2,19,20,21)
• InChIKey: VJDBZSJRGQXLJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(butan-2-yl)-N-[(2-chlorophenyl)methyl]-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[(2-chlorophenyl)methyl]-6-methyl-N-(sec-butyl)pyrimidine-4-carboxamide
• 别名: 2-amino-N-(sec-butyl)-N-(2-chlorobenzyl)-6-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.176003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3382556
• LogD (pH = 7.4): 3.3392193
• Log P: 3.3392317
• 摩尔折射率: 93.5688 cm^3
• 极化性: 34.959415 Å^3
• 极化表面积: 72.11 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.46
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5