N,N-dimethyl-5-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}pyrimidin-2-amine

• ChemBase编号: 833709
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1cnc(nc1)N(C)C)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H22N6/c1-13-15(23-8-6-5-7-16(23)20-13)12-22(4)11-14-9-18-17(19-10-14)21(2)3/h5-10H,11-12H2,1-4H3
• InChIKey: YBVQZIDRQBKLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({methyl[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}methyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.59635293
• LogD (pH = 7.4): 1.091797
• Log P: 1.3401101
• 摩尔折射率: 94.5996 cm^3
• 极化性: 34.723324 Å^3
• 极化表面积: 49.56 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.41
• 极化表面积: 49.56 Å^2
• 可自由旋转的化学键: 5