4-cyclopentyl-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine

• ChemBase编号: 343759
• 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(Cc1cnccc1)C
• Canonical SMILES: CC(Nc1nccc(n1)C1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C17H22N4/c1-13(11-14-5-4-9-18-12-14)20-17-19-10-8-16(21-17)15-6-2-3-7-15/h4-5,8-10,12-13,15H,2-3,6-7,11H2,1H3,(H,19,20,21)
• InChIKey: KNIKGBNVDLFKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[1-(pyridin-3-yl)propan-2-yl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-(1-methyl-2-pyridin-3-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.322592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9475477
• LogD (pH = 7.4): 3.2087495
• Log P: 3.2136402
• 摩尔折射率: 85.6843 cm^3
• 极化性: 32.224678 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: 3.22
• LOG S: -2.71
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5