N-[(4-hydroxyazepan-4-yl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 621177
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12n(nc(c1C(=O)NCC1(CCNCCC1)O)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NCC1(O)CCNCCC1)c(n2)C
• InChI: InChI=1S/C17H25N5O2/c1-11-9-12(2)22-15(20-11)14(13(3)21-22)16(23)19-10-17(24)5-4-7-18-8-6-17/h9,18,24H,4-8,10H2,1-3H3,(H,19,23)
• InChIKey: JOYWIPNJKQBAQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.84718
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6226163
• LogD (pH = 7.4): -2.773576
• Log P: -0.4156218
• 摩尔折射率: 103.0643 cm^3
• 极化性: 34.850582 Å^3
• 极化表面积: 91.55 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: 5
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.58
• 极化表面积: 91.55 Å^2
• 可自由旋转的化学键: 3