N,N-dimethyl-1-[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine

• ChemBase编号: 694304
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(nc(c(cn1)c1cncnc1)c1ccc(cc1)C)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1ncc(c(n1)c1ccc(cc1)C)c1cncnc1)C
• InChI: InChI=1S/C21H24N6/c1-15-4-6-16(7-5-15)20-19(17-10-22-14-23-11-17)12-24-21(25-20)27-9-8-18(13-27)26(2)3/h4-7,10-12,14,18H,8-9,13H2,1-3H3
• InChIKey: JGWXAIXHTBIBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-[4-(4-methylphenyl)-5,5'-bipyrimidin-2-yl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.10462156
• LogD (pH = 7.4): 1.5092477
• Log P: 3.073624
• 摩尔折射率: 109.2885 cm^3
• 极化性: 43.487602 Å^3
• 极化表面积: 58.04 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.77
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4