5-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine

• ChemBase编号: 425347
• 分子式: C22H23N7
• 平均质量: 385.46492
• 单一同位素质量: 385.20149377
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cnc(N)cc1)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccc(nc1)N)N(Cc1nccn1C)C
• InChI: InChI=1S/C22H23N7/c1-15-4-6-16(7-5-15)21-18(17-8-9-19(23)25-12-17)13-26-22(27-21)29(3)14-20-24-10-11-28(20)2/h4-13H,14H2,1-3H3,(H2,23,25)
• InChIKey: WBRAOMNSXQLXOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine
• IUPAC传统名: 5-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine
• 别名: 5-(6-aminopyridin-3-yl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-(4-methylphenyl)pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.13
• 极化表面积: 85.75 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.239616
• LogD (pH = 7.4): 3.4394808
• Log P: 3.4809926
• 摩尔折射率: 116.6866 cm^3
• 极化性: 45.487705 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 5