N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

• ChemBase编号: 419635
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C21H23N5/c1-13-5-4-6-19(24-13)20(16-8-9-16)26-21-22-12-11-18(25-21)17-10-7-14(2)23-15(17)3/h4-7,10-12,16,20H,8-9H2,1-3H3,(H,22,25,26)
• InChIKey: YBRGNBLMMUWBJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.424287
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.49783
• LogD (pH = 7.4): 2.9801545
• Log P: 2.9916196
• 摩尔折射率: 102.8647 cm^3
• 极化性: 40.388493 Å^3
• 极化表面积: 63.59 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: 1
• Log P: 3.06
• LOG S: -3.03
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5