2-methoxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 535448
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(CNC(=O)c2cnc(nc2)OC)cccn1)Oc1c(C)cccc1
• Canonical SMILES: COc1ncc(cn1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C19H18N4O3/c1-13-6-3-4-8-16(13)26-18-14(7-5-9-20-18)10-21-17(24)15-11-22-19(25-2)23-12-15/h3-9,11-12H,10H2,1-2H3,(H,21,24)
• InChIKey: YZWJWQFGPKJWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-methoxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-methoxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.067676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.760068
• LogD (pH = 7.4): 2.7601316
• Log P: 2.7601333
• 摩尔折射率: 97.1578 cm^3
• 极化性: 36.545067 Å^3
• 极化表面积: 86.23 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: 1
• Log P: 2.12
• LOG S: -3.56
• 极化表面积: 86.23 Å^2
• 可自由旋转的化学键: 6