1-(2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase编号: 817381
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1c(nccc1N1CC(O)CCC1)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H28N6O/c1-13-16(14(2)22-21-13)7-5-10-23(3)18-19-9-8-17(20-18)24-11-4-6-15(25)12-24/h8-9,15,25H,4-7,10-12H2,1-3H3,(H,21,22)
• InChIKey: ZECKVNNIAXHQQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(2-{[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino}pyrimidin-4-yl)piperidin-3-ol
• 别名: 1-{2-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl](methyl)amino]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.8574915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2340224
• LogD (pH = 7.4): 2.2836342
• Log P: 2.4073477
• 摩尔折射率: 102.7397 cm^3
• 极化性: 37.13644 Å^3
• 极化表面积: 81.17 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: 2
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6