2-(4-{[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}piperidin-1-yl)ethan-1-ol

• ChemBase编号: 486017
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n12c(c(c(n2)C)C)nc(cc1N(CC1CCN(CC1)CCO)C)C
• Canonical SMILES: OCCN1CCC(CC1)CN(c1cc(C)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C18H29N5O/c1-13-11-17(23-18(19-13)14(2)15(3)20-23)21(4)12-16-5-7-22(8-6-16)9-10-24/h11,16,24H,5-10,12H2,1-4H3
• InChIKey: KEYKGTDPZWSBQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}piperidin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[methyl({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl})amino]methyl}piperidin-1-yl)ethanol
• 别名: 2-(4-{[methyl(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-1-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593252
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.79281
• LogD (pH = 7.4): -0.21396044
• Log P: 1.4237741
• 摩尔折射率: 108.2411 cm^3
• 极化性: 36.798374 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.98
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5