2-(dimethylamino)-7-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 645750
• 分子式: C13H18N8O2S
• 平均质量: 350.39942
• 单一同位素质量: 350.12734286
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)CSc1n(nnn1)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CSc1nnnn1C
• InChI: InChI=1S/C13H18N8O2S/c1-19(2)12-14-9-6-21(5-4-8(9)11(23)15-12)10(22)7-24-13-16-17-18-20(13)3/h4-7H2,1-3H3,(H,14,15,23)
• InChIKey: WIJLKPBQQKPXKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetyl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]acetyl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-{[(1-methyl-1H-tetrazol-5-yl)thio]acetyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.00624
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2007406
• LogD (pH = 7.4): -1.1876276
• Log P: -1.1778822
• 摩尔折射率: 103.5594 cm^3
• 极化性: 33.229927 Å^3
• 极化表面积: 108.61 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: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.89
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4