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

• ChemBase编号: 368748
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: n1c(nc(cc1C(=O)NCc1c(Oc2cnc(cc2)C)nccc1)C)N
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H18N6O2/c1-11-5-6-14(10-21-11)26-17-13(4-3-7-20-17)9-22-16(25)15-8-12(2)23-18(19)24-15/h3-8,10H,9H2,1-2H3,(H,22,25)(H2,19,23,24)
• InChIKey: RQDCXCDWQZMQGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007719
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8682945
• LogD (pH = 7.4): 1.0043116
• Log P: 1.0063756
• 摩尔折射率: 97.0079 cm^3
• 极化性: 36.039783 Å^3
• 极化表面积: 115.91 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: 6
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.18
• 极化表面积: 115.91 Å^2
• 可自由旋转的化学键: 5