4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 419064
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(c1nccc(n1)c1ccc(nc1C)C)C
• InChI: InChI=1S/C18H25N5/c1-13-7-8-16(14(2)20-13)17-9-10-19-18(21-17)23(4)12-15-6-5-11-22(15)3/h7-10,15H,5-6,11-12H2,1-4H3
• InChIKey: ZZZQPOQWMWIOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)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): -1.2306273
• LogD (pH = 7.4): 0.87688476
• Log P: 2.398918
• 摩尔折射率: 94.1175 cm^3
• 极化性: 36.981876 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.06
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4