3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 504688
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(=O)c2c(nc1)cncc2)Cc1n[nH]c2c1CCCCC2
• Canonical SMILES: O=c1n(cnc2c1ccnc2)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C16H17N5O/c22-16-12-6-7-17-8-14(12)18-10-21(16)9-15-11-4-2-1-3-5-13(11)19-20-15/h6-8,10H,1-5,9H2,(H,19,20)
• InChIKey: MJNOWENHFINGBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 3-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}pyrido[3,4-d]pyrimidin-4-one
• 别名: 3-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)pyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 15.419662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5012562
• LogD (pH = 7.4): 1.5017842
• Log P: 1.501791
• 摩尔折射率: 85.5317 cm^3
• 极化性: 30.665504 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.19
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2