2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 732225
• 分子式: C22H23N7O
• 平均质量: 401.46432
• 单一同位素质量: 401.19640839
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c(C)nc2n1cccn2)CCc1ccccn1
• InChI: InChI=1S/C22H23N7O/c1-16-19(29-13-6-12-25-22(29)27-16)21(30)26-15-17-7-5-11-24-20(17)28(2)14-9-18-8-3-4-10-23-18/h3-8,10-13H,9,14-15H2,1-2H3,(H,26,30)
• InChIKey: VIGKFKUZRIAJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.730624
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0026441903
• LogD (pH = 7.4): 0.937162
• Log P: 0.96756995
• 摩尔折射率: 117.0644 cm^3
• 极化性: 42.83458 Å^3
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.79
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 7