N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

• ChemBase编号: 651251
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c2nc(ncc2OC)NCCC2=CCCCC2)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCCC1=CCCCC1
• InChI: InChI=1S/C17H23N5O/c1-22-14(9-11-20-22)16-15(23-2)12-19-17(21-16)18-10-8-13-6-4-3-5-7-13/h6,9,11-12H,3-5,7-8,10H2,1-2H3,(H,18,19,21)
• InChIKey: DTGQWKZBSJXUNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-methoxy-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-(2-cyclohex-1-en-1-ylethyl)-5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.465397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4968646
• LogD (pH = 7.4): 2.4998457
• Log P: 2.499884
• 摩尔折射率: 104.1434 cm^3
• 极化性: 35.486134 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.74
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6