2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 572169
• 分子式: C18H15F2N5O2
• 平均质量: 371.3408064
• 单一同位素质量: 371.11938119
• SMILES: c1(C(=O)NCc2c(Oc3cc(c(cc3)F)F)nccc2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H15F2N5O2/c1-10-13(9-24-18(21)25-10)16(26)23-8-11-3-2-6-22-17(11)27-12-4-5-14(19)15(20)7-12/h2-7,9H,8H2,1H3,(H,23,26)(H2,21,24,25)
• InChIKey: MFNXFGMWKIHWSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.971796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9901135
• LogD (pH = 7.4): 1.9922045
• Log P: 1.9922314
• 摩尔折射率: 95.3781 cm^3
• 极化性: 34.61063 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: 2.06
• LOG S: -3.67
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5