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

• ChemBase编号: 667610
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(nc(C2CCCC2)ccn1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)Nc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C16H21N5/c1-12(10-14-11-17-8-9-18-14)20-16-19-7-6-15(21-16)13-4-2-3-5-13/h6-9,11-13H,2-5,10H2,1H3,(H,19,20,21)
• InChIKey: WHNZUHWEFJCGHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.254634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0125818
• LogD (pH = 7.4): 2.0256224
• Log P: 2.0257912
• 摩尔折射率: 82.9496 cm^3
• 极化性: 31.325947 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.16
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5