2-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one

• ChemBase编号: 665467
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: [nH]1c(nc2c(c1=O)CCC2)c1ccc(CN2Cc3c([nH]nc3)CC2)cc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCC2)c1ccc(cc1)CN1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H21N5O/c26-20-16-2-1-3-18(16)22-19(23-20)14-6-4-13(5-7-14)11-25-9-8-17-15(12-25)10-21-24-17/h4-7,10H,1-3,8-9,11-12H2,(H,21,24)(H,22,23,26)
• InChIKey: XXFXNKNTAFRUQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• IUPAC传统名: 2-(4-{1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-3H,5H,6H,7H-cyclopenta[d]pyrimidin-4-one
• 别名: 2-[4-(1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)phenyl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.049086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65761054
• LogD (pH = 7.4): 1.0820442
• Log P: 1.4187456
• 摩尔折射率: 103.0584 cm^3
• 极化性: 37.920143 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 1.58
• LOG S: -3.08
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 3