2-[(2-amino-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 706487
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(N2CCC(c3n(ccn3)C(C)C)CC2)cc(nc1N)NCCO
• Canonical SMILES: OCCNc1cc(nc(n1)N)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C17H27N7O/c1-12(2)24-9-5-20-16(24)13-3-7-23(8-4-13)15-11-14(19-6-10-25)21-17(18)22-15/h5,9,11-13,25H,3-4,6-8,10H2,1-2H3,(H3,18,19,21,22)
• InChIKey: RIGIFPDUMLCQOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-amino-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 2-({2-amino-6-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({2-amino-6-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-4-pyrimidinyl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 15.571216
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0910745
• LogD (pH = 7.4): 0.9739482
• Log P: 1.2505865
• 摩尔折射率: 102.1662 cm^3
• 极化性: 36.528 Å^3
• 极化表面积: 105.12 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: 3
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6