6-cyclopropyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 585072
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1n(c(c(c1C)CCNc1cc(C2CC2)ncn1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNc1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C16H23N5/c1-4-21-12(3)14(11(2)20-21)7-8-17-16-9-15(13-5-6-13)18-10-19-16/h9-10,13H,4-8H2,1-3H3,(H,17,18,19)
• InChIKey: BLCIYDUFIQCVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7724538
• LogD (pH = 7.4): 2.1490786
• Log P: 2.1568713
• 摩尔折射率: 97.9811 cm^3
• 极化性: 31.523518 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.11
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6