2-({6-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 662453
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(c2cc(ncn2)NCCO)CC1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C18H27N7O/c26-10-7-19-17-11-18(21-13-20-17)24-8-5-15(6-9-24)25-12-16(22-23-25)14-3-1-2-4-14/h11-15,26H,1-10H2,(H,19,20,21)
• InChIKey: LCDAYSLAIOPMKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-4-pyrimidinyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.58568
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.36628062
• LogD (pH = 7.4): 1.6305048
• Log P: 1.7865409
• 摩尔折射率: 114.2381 cm^3
• 极化性: 37.468403 Å^3
• 极化表面积: 91.99 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 6