N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 357440
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N(CCN1CCCCCC1)CC
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N(CCN1CCCCCC1)CC
• InChI: InChI=1S/C19H29N5O2/c1-2-23(11-10-22-8-5-3-4-6-9-22)19(26)17-14-21-24-15-16(7-12-25)13-20-18(17)24/h13-15,25H,2-12H2,1H3
• InChIKey: FBWPEEBJKQMCDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-N-ethyl-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(2-azepan-1-ylethyl)-N-ethyl-6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.72603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9579104
• LogD (pH = 7.4): -0.29011428
• Log P: 1.1426637
• 摩尔折射率: 113.727 cm^3
• 极化性: 38.67708 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.32
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7