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

• ChemBase编号: 768922
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1(c(=O)c2c(nc1)ccnc2)Cc1n[nH]c2c1CCC2
• Canonical SMILES: O=c1n(cnc2c1cncc2)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C14H13N5O/c20-14-10-6-15-5-4-11(10)16-8-19(14)7-13-9-2-1-3-12(9)17-18-13/h4-6,8H,1-3,7H2,(H,17,18)
• InChIKey: IKCBVZAWQMNTJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.414299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6116718
• LogD (pH = 7.4): 0.6126413
• Log P: 0.6126536
• 摩尔折射率: 76.3297 cm^3
• 极化性: 26.994474 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: -0.14
• LOG S: -2.34
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2