3-(4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)pyridine

• ChemBase编号: 568415
• 分子式: C20H23N7
• 平均质量: 361.44352
• 单一同位素质量: 361.20149377
• SMILES: c1(nc(nc2c1CCNC2)c1cnccc1)N1Cc2c([nH]nc2CC)CC1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)c1nc(nc2c1CCNC2)c1cccnc1
• InChI: InChI=1S/C20H23N7/c1-2-16-15-12-27(9-6-17(15)26-25-16)20-14-5-8-22-11-18(14)23-19(24-20)13-4-3-7-21-10-13/h3-4,7,10,22H,2,5-6,8-9,11-12H2,1H3,(H,25,26)
• InChIKey: CYBPIFXRHPIXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)pyridine
• IUPAC传统名: 3-(4-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)pyridine
• 别名: 4-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.786207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.25528336
• LogD (pH = 7.4): 1.5096703
• Log P: 2.2970467
• 摩尔折射率: 117.5699 cm^3
• 极化性: 40.012993 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 1.03
• LOG S: -1.71
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 3