5-{2-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 331480
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c12c(n(nc1CO)CC)CCN(C2)C(=O)Cc1c(=O)n(c(=O)[nH]c1)C
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)Cc1c[nH]c(=O)n(c1=O)C)CC
• InChI: InChI=1S/C16H21N5O4/c1-3-21-13-4-5-20(8-11(13)12(9-22)18-21)14(23)6-10-7-17-16(25)19(2)15(10)24/h7,22H,3-6,8-9H2,1-2H3,(H,17,25)
• InChIKey: JSDGSYKKXOFOLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[1-ethyl-3-(hydroxymethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3-methyl-1H-pyrimidine-2,4-dione
• 别名: 5-{2-[1-ethyl-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.5578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9168918
• LogD (pH = 7.4): -1.9171752
• Log P: -1.9168766
• 摩尔折射率: 100.9609 cm^3
• 极化性: 33.664013 Å^3
• 极化表面积: 107.77 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.35
• 极化表面积: 113.22 Å^2