(1-methyl-1H-imidazol-2-yl)(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanol

• ChemBase编号: 405811
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(C(c2n(ccn2)C)O)CC1)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)C(c2nccn2C)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C19H26N6O/c1-12-11-16(25-18(21-12)13(2)14(3)22-25)24-8-5-15(6-9-24)17(26)19-20-7-10-23(19)4/h7,10-11,15,17,26H,5-6,8-9H2,1-4H3
• InChIKey: PMSBFVUEJFQOSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-methylimidazol-2-yl)(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidinyl]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): 1.1567178
• LogD (pH = 7.4): 1.5118979
• Log P: 1.5199314
• 摩尔折射率: 111.7584 cm^3
• 极化性: 37.924026 Å^3
• 极化表面积: 71.48 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: 1
• Log P: 1.49
• LOG S: -3.06
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 3