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

• ChemBase编号: 650935
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CC(c1cc(N2CCC(CC2)C(c2nccn2C)O)n2c(n1)ccn2)C
• InChI: InChI=1S/C19H26N6O/c1-13(2)15-12-17(25-16(22-15)4-7-21-25)24-9-5-14(6-10-24)18(26)19-20-8-11-23(19)3/h4,7-8,11-14,18,26H,5-6,9-10H2,1-3H3
• InChIKey: IJUDKPFHKHBOBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)({1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-4-yl})methanol
• IUPAC传统名: (1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: [1-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7557255
• LogD (pH = 7.4): 2.110632
• Log P: 2.118662
• 摩尔折射率: 111.3271 cm^3
• 极化性: 38.08141 Å^3
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.01
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4