N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 758732
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1cnc(nc1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1ccncc1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H18N6O/c1-14-17(26-10-4-3-5-18(26)24-14)13-25(2)20(27)16-11-22-19(23-12-16)15-6-8-21-9-7-15/h3-12H,13H2,1-2H3
• InChIKey: KIGVBSAHXXLPQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49734908
• LogD (pH = 7.4): 1.1614261
• Log P: 1.1836269
• 摩尔折射率: 113.8083 cm^3
• 极化性: 38.75267 Å^3
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.36
• 极化表面积: 76.28 Å^2
• 可自由旋转的化学键: 4