N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 475891
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c12c(C(=O)NC3CC4(OCC3)CCOCC4)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H24N4O4/c23-5-1-13-10-19-16-15(11-20-22(16)12-13)17(24)21-14-2-6-26-18(9-14)3-7-25-8-4-18/h10-12,14,23H,1-9H2,(H,21,24)
• InChIKey: NZLBMMQCVUYNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.922747
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.90526205
• LogD (pH = 7.4): -0.90525985
• Log P: -0.90525866
• 摩尔折射率: 106.1602 cm^3
• 极化性: 36.039413 Å^3
• 极化表面积: 97.98 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: 6
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.28
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4