N4-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-ethyl-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 347536
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: c1(nc(nc(c1CC)C)N)NC(c1ncccc1C)C1CC1
• Canonical SMILES: CCc1c(nc(nc1C)N)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C17H23N5/c1-4-13-11(3)20-17(18)22-16(13)21-15(12-7-8-12)14-10(2)6-5-9-19-14/h5-6,9,12,15H,4,7-8H2,1-3H3,(H3,18,20,21,22)
• InChIKey: VIKPVSWEMSUXDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-ethyl-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-ethyl-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[cyclopropyl(3-methylpyridin-2-yl)methyl]-5-ethyl-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.406317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3608882
• LogD (pH = 7.4): 2.6250646
• Log P: 3.150419
• 摩尔折射率: 90.7717 cm^3
• 极化性: 33.27684 Å^3
• 极化表面积: 76.72 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: 3
• 质子供体: 2
• Log P: 3.32
• LOG S: -2.7
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5