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

• ChemBase编号: 481986
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1c(=O)nc(cc1C)C)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H25N5O2/c1-12-10-13(2)24(19(26)20-12)9-7-17(25)23-8-6-16-15(11-23)18(22-21-16)14-4-3-5-14/h10,14H,3-9,11H2,1-2H3,(H,21,22)
• InChIKey: PKTUIYAVCSTDJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-oxopropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(3-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-oxopropyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-[3-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.372552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5059715
• LogD (pH = 7.4): 0.50639784
• Log P: 0.5064033
• 摩尔折射率: 100.8599 cm^3
• 极化性: 37.257156 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 0.46
• LOG S: -2.18
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4