2-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-methylpyrimidine

• ChemBase编号: 738751
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: c12c(n[nH]c1CCN(c1nc(ccn1)C)C2)C1CC1
• Canonical SMILES: Cc1ccnc(n1)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C14H17N5/c1-9-4-6-15-14(16-9)19-7-5-12-11(8-19)13(18-17-12)10-2-3-10/h4,6,10H,2-3,5,7-8H2,1H3,(H,17,18)
• InChIKey: LWWIVYUXLNJMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-methylpyrimidine
• IUPAC传统名: 2-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-methylpyrimidine
• 别名: 3-cyclopropyl-5-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.689199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6217223
• LogD (pH = 7.4): 1.6387264
• Log P: 1.6389471
• 摩尔折射率: 75.2766 cm^3
• 极化性: 27.276104 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2