1-methyl-4-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-4-ol

• ChemBase编号: 704096
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: n12c(nc(cc1NCC1(CCN(CC1)C)O)C)ccn2
• Canonical SMILES: CN1CCC(CC1)(O)CNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C14H21N5O/c1-11-9-13(19-12(17-11)3-6-16-19)15-10-14(20)4-7-18(2)8-5-14/h3,6,9,15,20H,4-5,7-8,10H2,1-2H3
• InChIKey: MJWQFLPEJHDUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-4-ol
• IUPAC传统名: 1-methyl-4-[({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]piperidin-4-ol
• 别名: 1-methyl-4-{[(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.32298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4643416
• LogD (pH = 7.4): -1.7803514
• Log P: -0.39311525
• 摩尔折射率: 89.4452 cm^3
• 极化性: 29.59998 Å^3
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -0.53
• 极化表面积: 65.69 Å^2
• 可自由旋转的化学键: 3