N-(dicyclopropylmethyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 612783
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c12c(C(=O)NC(C3CC3)C3CC3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(C1CC1)C1CC1)CC
• InChI: InChI=1S/C19H27N5O/c1-3-23(4-2)11-13-9-20-18-16(10-21-24(18)12-13)19(25)22-17(14-5-6-14)15-7-8-15/h9-10,12,14-15,17H,3-8,11H2,1-2H3,(H,22,25)
• InChIKey: SYNSOCMJVKCQHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8215113
• LogD (pH = 7.4): 0.93889445
• Log P: 2.0032232
• 摩尔折射率: 109.3428 cm^3
• 极化性: 37.394344 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.85
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 8