N-ethyl-2-methyl-6-(piperidin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

• ChemBase编号: 660519
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(c1cc(nc(n1)C)C1CCCNC1)Cc1ccncc1
• InChI: InChI=1S/C18H25N5/c1-3-23(13-15-6-9-19-10-7-15)18-11-17(21-14(2)22-18)16-5-4-8-20-12-16/h6-7,9-11,16,20H,3-5,8,12-13H2,1-2H3
• InChIKey: CNVWRAZVZSCIKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-6-(piperidin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-methyl-6-(piperidin-3-yl)-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
• 别名: N-ethyl-2-methyl-6-piperidin-3-yl-N-(pyridin-4-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9435391
• LogD (pH = 7.4): 0.32002315
• Log P: 2.588257
• 摩尔折射率: 94.1622 cm^3
• 极化性: 35.585476 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.13
• LOG S: -0.98
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5