N-cyclopentyl-2-methyl-6-(piperidin-4-yl)-N-(prop-2-en-1-yl)pyrimidin-4-amine

• ChemBase编号: 349918
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(nc(nc(c1)C1CCNCC1)C)N(C1CCCC1)CC=C
• Canonical SMILES: C=CCN(c1nc(C)nc(c1)C1CCNCC1)C1CCCC1
• InChI: InChI=1S/C18H28N4/c1-3-12-22(16-6-4-5-7-16)18-13-17(20-14(2)21-18)15-8-10-19-11-9-15/h3,13,15-16,19H,1,4-12H2,2H3
• InChIKey: VIVNKOSBGPKVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-methyl-6-(piperidin-4-yl)-N-(prop-2-en-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-cyclopentyl-2-methyl-6-(piperidin-4-yl)-N-(prop-2-en-1-yl)pyrimidin-4-amine
• 别名: N-allyl-N-cyclopentyl-2-methyl-6-piperidin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17893505
• LogD (pH = 7.4): 1.1103894
• Log P: 3.6075695
• 摩尔折射率: 92.6878 cm^3
• 极化性: 35.137302 Å^3
• 极化表面积: 41.05 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: 3.26
• LOG S: -3.17
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5