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

• ChemBase编号: 505652
• 分子式: C18H16FN5O2
• 平均质量: 353.3503432
• 单一同位素质量: 353.128803
• SMILES: n1c(nc(cc1C(=O)NCc1c(Oc2c(F)cccc2)nccc1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H16FN5O2/c1-11-9-14(24-18(20)23-11)16(25)22-10-12-5-4-8-21-17(12)26-15-7-3-2-6-13(15)19/h2-9H,10H2,1H3,(H,22,25)(H2,20,23,24)
• InChIKey: CVMGTPLBSIRJFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.007046
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2342288
• LogD (pH = 7.4): 2.2353652
• Log P: 2.2353797
• 摩尔折射率: 94.7897 cm^3
• 极化性: 34.863815 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: 2.28
• LOG S: -3.72
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 5