2-amino-6-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-4-carboxamide

• ChemBase编号: 421725
• 分子式: C22H31N5O
• 平均质量: 381.51444
• 单一同位素质量: 381.25286064
• SMILES: n1c(nc(cc1C(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1)C)N
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C22H31N5O/c1-15(2)11-17-6-8-18(9-7-17)13-27-10-4-5-19(14-27)25-21(28)20-12-16(3)24-22(23)26-20/h6-9,12,15,19H,4-5,10-11,13-14H2,1-3H3,(H,25,28)(H2,23,24,26)
• InChIKey: WOOHAQRIQOVEPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-methyl-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)pyrimidine-4-carboxamide
• 别名: 2-amino-N-[1-(4-isobutylbenzyl)-3-piperidinyl]-6-methyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.257662
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0603718
• LogD (pH = 7.4): 2.8032815
• Log P: 3.3893924
• 摩尔折射率: 114.198 cm^3
• 极化性: 43.009834 Å^3
• 极化表面积: 84.14 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: 2
• Log P: 4.84
• LOG S: -4.48
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5