[4-({methyl[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 426575
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: n12c(cc(nc1ccn2)C(C)C)N(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(c1cc(nc2n1ncc2)C(C)C)C
• InChI: InChI=1S/C17H26N4O2/c1-13(2)14-10-16(21-15(19-14)4-7-18-21)20(3)11-17(12-22)5-8-23-9-6-17/h4,7,10,13,22H,5-6,8-9,11-12H2,1-3H3
• InChIKey: JVMBGVOVOPFQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({methyl[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: {4-[({5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]oxan-4-yl}methanol
• 别名: (4-{[(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7441701
• LogD (pH = 7.4): 1.7442157
• Log P: 1.7442163
• 摩尔折射率: 100.7147 cm^3
• 极化性: 34.29219 Å^3
• 极化表面积: 62.89 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: 1.64
• LOG S: -2.92
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 5