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

• ChemBase编号: 528031
• 分子式: C23H28N6
• 平均质量: 388.50862
• 单一同位素质量: 388.23754493
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cncnc1)N(CC1(CN(CC1)C)C)C
• Canonical SMILES: CN1CCC(C1)(C)CN(c1ncc(c(n1)c1ccc(cc1)C)c1cncnc1)C
• InChI: InChI=1S/C23H28N6/c1-17-5-7-18(8-6-17)21-20(19-11-24-16-25-12-19)13-26-22(27-21)29(4)15-23(2)9-10-28(3)14-23/h5-8,11-13,16H,9-10,14-15H2,1-4H3
• InChIKey: WHKZJAIIEHSBOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6051799
• LogD (pH = 7.4): 2.2886634
• Log P: 3.683524
• 摩尔折射率: 118.615 cm^3
• 极化性: 47.181427 Å^3
• 极化表面积: 58.04 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: 0
• Log P: 3.28
• LOG S: -3.83
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5