(1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol

• ChemBase编号: 427302
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: c1(nc(nc2c1CCC2)N)N1CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)c1nc(N)nc2c1CCC2
• InChI: InChI=1S/C16H24N4O/c1-2-7-16(11-21)8-4-9-20(10-16)14-12-5-3-6-13(12)18-15(17)19-14/h2,21H,1,3-11H2,(H2,17,18,19)
• InChIKey: QMASVBAUAFUJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{2-amino-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(prop-2-en-1-yl)piperidin-3-yl)methanol
• 别名: [3-allyl-1-(2-amino-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059735
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69817215
• LogD (pH = 7.4): 2.0192823
• Log P: 2.3814163
• 摩尔折射率: 86.6007 cm^3
• 极化性: 31.677414 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.31
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 4