N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 784309
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: n12c(nc(cc1NC[C@H]1[C@H]3C=C[C@H](C3)C1)c1ccncc1)ccn2
• Canonical SMILES: n1ccc(cc1)c1cc(NC[C@@H]2C[C@H]3C[C@@H]2C=C3)n2c(n1)ccn2
• InChI: InChI=1S/C19H19N5/c1-2-15-9-13(1)10-16(15)12-21-19-11-17(14-3-6-20-7-4-14)23-18-5-8-22-24(18)19/h1-8,11,13,15-16,21H,9-10,12H2/t13-,15+,16+/m1/s1
• InChIKey: APEPBBZNELGBGO-KBMXLJTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-5-(4-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.439258
• LogD (pH = 7.4): 2.4484317
• Log P: 2.4485502
• 摩尔折射率: 105.3836 cm^3
• 极化性: 36.633224 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.18
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4