2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 737755
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cc1c(nc(nc1C)N)C)Cc1sccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)Cc1cccs1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H22N6OS/c1-11-14(12(2)22-19(20)21-11)9-18(26)25-6-5-16-15(10-25)17(24-23-16)8-13-4-3-7-27-13/h3-4,7H,5-6,8-10H2,1-2H3,(H,23,24)(H2,20,21,22)
• InChIKey: XDLZBXQAYQPPMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(thiophen-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-oxo-2-[3-(2-thienylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.152629
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9075573
• LogD (pH = 7.4): 1.0762798
• Log P: 1.0789303
• 摩尔折射率: 107.2757 cm^3
• 极化性: 39.32668 Å^3
• 极化表面积: 100.79 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: 2.62
• LOG S: -4.23
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 4