N-[(3-hydroxypyrrolidin-3-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 409405
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCC1(CCNC1)O
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NCC1(O)CNCC1
• InChI: InChI=1S/C13H17N5O2/c1-9-10(6-15-11-2-4-17-18(9)11)12(19)16-8-13(20)3-5-14-7-13/h2,4,6,14,20H,3,5,7-8H2,1H3,(H,16,19)
• InChIKey: WKMPQHIEYXWRMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.508808
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.4890537
• LogD (pH = 7.4): -4.082053
• Log P: -1.2556845
• 摩尔折射率: 84.3713 cm^3
• 极化性: 27.664562 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: -1.18
• LOG S: -1.51
• 极化表面积: 91.55 Å^2
• 可自由旋转的化学键: 3