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

• ChemBase编号: 578233
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: n1c(nc(cc1C(=O)NCc1c(Oc2c(OC)cccc2)nccc1)C)N
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H19N5O3/c1-12-10-14(24-19(20)23-12)17(25)22-11-13-6-5-9-21-18(13)27-16-8-4-3-7-15(16)26-2/h3-10H,11H2,1-2H3,(H,22,25)(H2,20,23,24)
• InChIKey: UIYJLYTZLFVMMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9338536
• LogD (pH = 7.4): 1.9349918
• Log P: 1.9350065
• 摩尔折射率: 101.0365 cm^3
• 极化性: 37.690506 Å^3
• 极化表面积: 112.25 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: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.7
• 极化表面积: 112.25 Å^2
• 可自由旋转的化学键: 6