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

• ChemBase编号: 563943
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1cnc(nc1)C(C)C)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C18H23N5/c1-13(2)18-19-9-15(10-20-18)11-22(4)12-16-14(3)21-17-7-5-6-8-23(16)17/h5-10,13H,11-12H2,1-4H3
• InChIKey: LXDBQXXGCXMRLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58016
• LogD (pH = 7.4): 2.2315958
• Log P: 2.4428203
• 摩尔折射率: 94.0508 cm^3
• 极化性: 35.354797 Å^3
• 极化表面积: 46.32 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: 2.05
• LOG S: -2.2
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 5