6-(2-hydroxyethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 478703
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(C(=O)NC3CCN(Cc4ncccc4)CC3)cnn1cc(cn2)CCO
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H24N6O2/c27-10-6-15-11-22-19-18(12-23-26(19)13-15)20(28)24-16-4-8-25(9-5-16)14-17-3-1-2-7-21-17/h1-3,7,11-13,16,27H,4-6,8-10,14H2,(H,24,28)
• InChIKey: KUTCDYJRMWDYLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.924076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7259375
• LogD (pH = 7.4): -0.30748206
• Log P: -0.13632087
• 摩尔折射率: 116.7042 cm^3
• 极化性: 40.01008 Å^3
• 极化表面积: 95.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.7
• LOG S: -1.39
• 极化表面积: 95.65 Å^2
• 可自由旋转的化学键: 6