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

• ChemBase编号: 685599
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1c(c(c(cn1)C)OC)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN(c1cc(nc(n1)C)C1CCCNC1)C
• InChI: InChI=1S/C20H29N5O/c1-13-10-22-18(14(2)20(13)26-5)12-25(4)19-9-17(23-15(3)24-19)16-7-6-8-21-11-16/h9-10,16,21H,6-8,11-12H2,1-5H3
• InChIKey: ZMBYVPGEBRKDQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1875565
• LogD (pH = 7.4): 0.87691325
• Log P: 3.201113
• 摩尔折射率: 105.437 cm^3
• 极化性: 39.787575 Å^3
• 极化表面积: 63.17 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.17
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5