4-cyclobutyl-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 619801
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(nc(cc(n1)C)C1CCC1)NC(c1ncccc1C)C1CC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C19H24N4/c1-12-5-4-10-20-17(12)18(15-8-9-15)23-19-21-13(2)11-16(22-19)14-6-3-7-14/h4-5,10-11,14-15,18H,3,6-9H2,1-2H3,(H,21,22,23)
• InChIKey: ZGGLDOFLKAYIAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.653901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7072735
• LogD (pH = 7.4): 3.7816014
• Log P: 3.7826324
• 摩尔折射率: 92.7073 cm^3
• 极化性: 35.098526 Å^3
• 极化表面积: 50.7 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: 1
• Log P: 3.53
• LOG S: -3.16
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5