4-hydroxy-2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 518962
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(nc(nc1)C)O)C(=O)NCc1ccc(N2CC(CCC2)C)cc1
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1)CNC(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C19H24N4O2/c1-13-4-3-9-23(12-13)16-7-5-15(6-8-16)10-21-18(24)17-11-20-14(2)22-19(17)25/h5-8,11,13H,3-4,9-10,12H2,1-2H3,(H,21,24)(H,20,22,25)
• InChIKey: JGAGJQNVZZLVON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-{[4-(3-methylpiperidin-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-[4-(3-methylpiperidin-1-yl)benzyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.944753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3393927
• LogD (pH = 7.4): 3.663031
• Log P: 3.6693652
• 摩尔折射率: 99.271 cm^3
• 极化性: 36.645912 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.04
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4