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

• ChemBase编号: 824083
• 分子式: C18H15F2N5O2
• 平均质量: 371.3408064
• 单一同位素质量: 371.11938119
• SMILES: n1c(nc(cc1C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H15F2N5O2/c1-10-7-15(25-18(21)24-10)16(26)23-9-11-3-2-6-22-17(11)27-12-4-5-13(19)14(20)8-12/h2-8H,9H2,1H3,(H,23,26)(H2,21,24,25)
• InChIKey: WKJCAXXCDVFWNH-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}-6-methylpyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-6-methylpyrimidine-4-carboxamide
• 别名: 2-amino-N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-6-methylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.008276
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3769205
• LogD (pH = 7.4): 2.378067
• Log P: 2.3780816
• 摩尔折射率: 95.0061 cm^3
• 极化性: 34.614433 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: 2.65
• LOG S: -4.17
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5