2-amino-N-[(4-methoxypyridin-2-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 535343
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nc(C(=O)NCc2nccc(c2)OC)cc(n1)C(C)C)N
• Canonical SMILES: COc1ccnc(c1)CNC(=O)c1nc(N)nc(c1)C(C)C
• InChI: InChI=1S/C15H19N5O2/c1-9(2)12-7-13(20-15(16)19-12)14(21)18-8-10-6-11(22-3)4-5-17-10/h4-7,9H,8H2,1-3H3,(H,18,21)(H2,16,19,20)
• InChIKey: UYLHXSUDSVISOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(4-methoxypyridin-2-yl)methyl]-6-(propan-2-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-6-isopropyl-N-[(4-methoxypyridin-2-yl)methyl]pyrimidine-4-carboxamide
• 别名: 2-amino-6-isopropyl-N-[(4-methoxypyridin-2-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.959872
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.85306025
• LogD (pH = 7.4): 1.1593238
• Log P: 1.1652558
• 摩尔折射率: 83.1614 cm^3
• 极化性: 31.045038 Å^3
• 极化表面积: 103.02 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: 5
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.9
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5