N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-methylpyrimidin-2-amine

• ChemBase编号: 349438
• 分子式: C15H18N4
• 平均质量: 254.33022
• 单一同位素质量: 254.1531466
• SMILES: c1(NC(C2CC2)c2nc(ccc2)C)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)NC(c1cccc(n1)C)C1CC1
• InChI: InChI=1S/C15H18N4/c1-10-4-3-5-13(17-10)14(12-6-7-12)19-15-16-9-8-11(2)18-15/h3-5,8-9,12,14H,6-7H2,1-2H3,(H,16,18,19)
• InChIKey: RMHUSAWKVATJCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.592923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0176888
• LogD (pH = 7.4): 2.0444958
• Log P: 2.044846
• 摩尔折射率: 75.6659 cm^3
• 极化性: 28.536877 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.58
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4