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

• ChemBase编号: 566008
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1cc(CN2Cc3c([nH]nc3)CC2)ccc1
• Canonical SMILES: O=c1[nH]c(nc(c1)C1CCC1)c1cccc(c1)CN1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C21H23N5O/c27-20-10-19(15-4-2-5-15)23-21(24-20)16-6-1-3-14(9-16)12-26-8-7-18-17(13-26)11-22-25-18/h1,3,6,9-11,15H,2,4-5,7-8,12-13H2,(H,22,25)(H,23,24,27)
• InChIKey: OVCACFVBDSJOAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.088387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.09538087
• LogD (pH = 7.4): 1.611086
• Log P: 1.8985847
• 摩尔折射率: 107.7739 cm^3
• 极化性: 39.76184 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.6
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4