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

• ChemBase编号: 749581
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1c(nc(cc1C(=O)NCc1c(Oc2c(C)cccc2)nccc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H19N5O2/c1-12-6-3-4-8-16(12)26-18-14(7-5-9-21-18)11-22-17(25)15-10-13(2)23-19(20)24-15/h3-10H,11H2,1-2H3,(H,22,25)(H2,20,23,24)
• InChIKey: VTYVPTJERUTXQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6049378
• LogD (pH = 7.4): 2.6060843
• Log P: 2.6060991
• 摩尔折射率: 99.6145 cm^3
• 极化性: 36.91961 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: 3.24
• LOG S: -4.65
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5