2-amino-6-(2-methylpropyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 561722
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(N2CCOCC2)c(CNC(=O)c2nc(nc(c2)CC(C)C)N)cccn1
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCc1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)10-15-11-16(24-19(20)23-15)18(26)22-12-14-4-3-5-21-17(14)25-6-8-27-9-7-25/h3-5,11,13H,6-10,12H2,1-2H3,(H,22,26)(H2,20,23,24)
• InChIKey: YHGRHARJVFDJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2-methylpropyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-(2-methylpropyl)-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-[(2-morpholin-4-ylpyridin-3-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0688505
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2478154
• LogD (pH = 7.4): 1.8920668
• Log P: 1.9140576
• 摩尔折射率: 105.6121 cm^3
• 极化性: 38.83566 Å^3
• 极化表面积: 106.26 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: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.38
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 6