1-(2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 671203
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1c(N2CC(CC2)O)ccnc1NCCC1=CCCCC1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCCC1=CCCCC1
• InChI: InChI=1S/C16H24N4O/c21-14-8-11-20(12-14)15-7-10-18-16(19-15)17-9-6-13-4-2-1-3-5-13/h4,7,10,14,21H,1-3,5-6,8-9,11-12H2,(H,17,18,19)
• InChIKey: CFJVXGKPEFKDQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: 1-(2-{[2-(cyclohex-1-en-1-yl)ethyl]amino}pyrimidin-4-yl)pyrrolidin-3-ol
• 别名: 1-{2-[(2-cyclohex-1-en-1-ylethyl)amino]pyrimidin-4-yl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.793727
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9981241
• LogD (pH = 7.4): 2.0700836
• Log P: 2.2372196
• 摩尔折射率: 87.7361 cm^3
• 极化性: 31.832275 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 3.28
• LOG S: -4.11
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5