4-cyclopentyl-N-[cyclopropyl(3-methylpyridin-2-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 621453
• 分子式: C19H24N4
• 平均质量: 308.42066
• 单一同位素质量: 308.20009679
• SMILES: c1(nc(C2CCCC2)ccn1)NC(c1ncccc1C)C1CC1
• Canonical SMILES: Cc1cccnc1C(C1CC1)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C19H24N4/c1-13-5-4-11-20-17(13)18(15-8-9-15)23-19-21-12-10-16(22-19)14-6-2-3-7-14/h4-5,10-12,14-15,18H,2-3,6-9H2,1H3,(H,21,22,23)
• InChIKey: RKEBSHSYGNVEOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0814123
• LogD (pH = 7.4): 4.095647
• Log P: 4.095831
• 摩尔折射率: 92.7168 cm^3
• 极化性: 35.177547 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: 3.63
• LOG S: -3.25
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5