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

• ChemBase编号: 639113
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C18H28N6O/c1-14-16(12-23(2)22-14)17-6-8-20-18(21-17)19-7-4-10-24-9-3-5-15(11-24)13-25/h6,8,12,15,25H,3-5,7,9-11,13H2,1-2H3,(H,19,20,21)
• InChIKey: GDNLTFPZYJXDBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.234272
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4903753
• LogD (pH = 7.4): -0.8777281
• Log P: 0.69242686
• 摩尔折射率: 112.4492 cm^3
• 极化性: 38.957687 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -1.66
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7