3-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 823711
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(=O)n(cnc2c1ccnc2)CCc1c2c(n[nH]1)CCCC2
• Canonical SMILES: O=c1n(CCc2[nH]nc3c2CCCC3)cnc2c1ccnc2
• InChI: InChI=1S/C16H17N5O/c22-16-12-5-7-17-9-15(12)18-10-21(16)8-6-14-11-3-1-2-4-13(11)19-20-14/h5,7,9-10H,1-4,6,8H2,(H,19,20)
• InChIKey: HGASUOMRIFCKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 3-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrido[3,4-d]pyrimidin-4-one
• 别名: 3-[2-(4,5,6,7-tetrahydro-2H-indazol-3-yl)ethyl]pyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.951012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0638801
• LogD (pH = 7.4): 1.0655128
• Log P: 1.0655335
• 摩尔折射率: 85.7405 cm^3
• 极化性: 30.665997 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.79
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3