N-[(5,6-dimethylpyridin-3-yl)methyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 719870
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(cc(n1)C)NCc1cc(c(nc1)C)C)N1CCCCC1
• Canonical SMILES: Cc1cc(NCc2cnc(c(c2)C)C)nc(n1)N1CCCCC1
• InChI: InChI=1S/C18H25N5/c1-13-9-16(11-19-15(13)3)12-20-17-10-14(2)21-18(22-17)23-7-5-4-6-8-23/h9-11H,4-8,12H2,1-3H3,(H,20,21,22)
• InChIKey: IFMSUDJDTIRPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethylpyridin-3-yl)methyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-[(5,6-dimethylpyridin-3-yl)methyl]-6-methyl-2-(piperidin-1-yl)pyrimidin-4-amine
• 别名: N-[(5,6-dimethylpyridin-3-yl)methyl]-6-methyl-2-piperidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.393763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7297768
• LogD (pH = 7.4): 2.5363927
• Log P: 3.0371296
• 摩尔折射率: 96.4261 cm^3
• 极化性: 35.118965 Å^3
• 极化表面积: 53.94 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.58
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4