N,5,6-trimethyl-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 626304
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: n1c(nc(c(c1N(Cc1cnccc1)C)C)C)N1CCCC1
• Canonical SMILES: CN(c1nc(nc(c1C)C)N1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C17H23N5/c1-13-14(2)19-17(22-9-4-5-10-22)20-16(13)21(3)12-15-7-6-8-18-11-15/h6-8,11H,4-5,9-10,12H2,1-3H3
• InChIKey: IPROYYSIVFIFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,6-trimethyl-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N,5,6-trimethyl-N-(pyridin-3-ylmethyl)-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: N,5,6-trimethyl-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.404264
• LogD (pH = 7.4): 2.8023467
• Log P: 3.0964565
• 摩尔折射率: 91.4684 cm^3
• 极化性: 33.35269 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: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -2.93
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4