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

• ChemBase编号: 635064
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1ccncc1)N(Cc1n(ccn1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(ncc1c1ccncc1)N(Cc1nccn1C)C
• InChI: InChI=1S/C22H22N6/c1-16-4-6-18(7-5-16)21-19(17-8-10-23-11-9-17)14-25-22(26-21)28(3)15-20-24-12-13-27(20)2/h4-14H,15H2,1-3H3
• InChIKey: FILDWVCVUKRFIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1196058
• LogD (pH = 7.4): 3.6971557
• Log P: 3.715461
• 摩尔折射率: 111.6727 cm^3
• 极化性: 44.374866 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.22
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5