4-cyclopentyl-N-[1-(5-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 427036
• 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(c1ncc(cc1)C)C
• Canonical SMILES: Cc1ccc(nc1)C(Nc1nccc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H22N4/c1-12-7-8-15(19-11-12)13(2)20-17-18-10-9-16(21-17)14-5-3-4-6-14/h7-11,13-14H,3-6H2,1-2H3,(H,18,20,21)
• InChIKey: LHODPIGSFBDRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[1-(5-methylpyridin-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[1-(5-methylpyridin-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[1-(5-methylpyridin-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.738711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6572645
• LogD (pH = 7.4): 3.6718729
• Log P: 3.6720614
• 摩尔折射率: 85.5234 cm^3
• 极化性: 32.22231 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