5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 692314
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: c1(c(cnc(n1)NCCN1CCCC1)c1cnc(N)cc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(NCCN2CCCC2)ncc1c1ccc(nc1)N
• InChI: InChI=1S/C22H26N6/c1-16-4-6-17(7-5-16)21-19(18-8-9-20(23)25-14-18)15-26-22(27-21)24-10-13-28-11-2-3-12-28/h4-9,14-15H,2-3,10-13H2,1H3,(H2,23,25)(H,24,26,27)
• InChIKey: MGLBMPYWVNRECY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• 别名: 5-(6-aminopyridin-3-yl)-4-(4-methylphenyl)-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.34468
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.35130733
• LogD (pH = 7.4): 2.0054119
• Log P: 3.3673232
• 摩尔折射率: 116.2208 cm^3
• 极化性: 45.522602 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.65
• LOG S: -4.04
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6