2-methyl-6-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 846258
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1n2c(cc1CN1CC(c3nc(nc(c3)O)C)CCC1)CNCC2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H24N6O/c1-12-19-16(8-17(24)20-12)13-3-2-5-22(10-13)11-14-7-15-9-18-4-6-23(15)21-14/h7-8,13,18H,2-6,9-11H2,1H3,(H,19,20,24)
• InChIKey: IMYHNHNRVGWTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-3-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.672459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4630594
• LogD (pH = 7.4): 0.5545202
• Log P: 1.1263053
• 摩尔折射率: 103.9552 cm^3
• 极化性: 35.32339 Å^3
• 极化表面积: 79.1 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: 6
• 质子供体: 2
• Log P: -1.71
• LOG S: -0.44
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 3