2-amino-N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylpyrimidine-4-carboxamide

• ChemBase编号: 653467
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(c2c(NC(=O)c3nc(nc(c3)C)N)cc(C(=O)N)cc2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1cc(C)nc(n1)N)C(=O)N
• InChI: InChI=1S/C19H24N6O2/c1-11-4-3-7-25(10-11)16-6-5-13(17(20)26)9-14(16)23-18(27)15-8-12(2)22-19(21)24-15/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H2,20,26)(H,23,27)(H2,21,22,24)
• InChIKey: PFDLZGVWBPJYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-6-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.474723
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.68122
• LogD (pH = 7.4): 1.6826702
• Log P: 1.6827239
• 摩尔折射率: 107.2423 cm^3
• 极化性: 38.378124 Å^3
• 极化表面积: 127.23 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: 3
• Log P: 2.44
• LOG S: -3.97
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 4