4-cyclopentyl-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 702206
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(nc(C2CCCC2)ccn1)NC(c1ncccc1C)C
• Canonical SMILES: CC(c1ncccc1C)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C17H22N4/c1-12-6-5-10-18-16(12)13(2)20-17-19-11-9-15(21-17)14-7-3-4-8-14/h5-6,9-11,13-14H,3-4,7-8H2,1-2H3,(H,19,20,21)
• InChIKey: LGBSCKGRDPGJIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[1-(3-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.730325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6571393
• LogD (pH = 7.4): 3.6718712
• Log P: 3.6720614
• 摩尔折射率: 85.5234 cm^3
• 极化性: 32.222584 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: 3.27
• LOG S: -2.75
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4