1-[2-(dimethylamino)-4-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 500248
• 分子式: C15H22N8OS
• 平均质量: 362.45318
• 单一同位素质量: 362.16372836
• SMILES: n1c(nc2c(c1NCCSc1ncn[nH]1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCSc1ncn[nH]1)N(C)C
• InChI: InChI=1S/C15H22N8OS/c1-10(24)23-6-4-11-12(8-23)19-14(22(2)3)20-13(11)16-5-7-25-15-17-9-18-21-15/h9H,4-8H2,1-3H3,(H,16,19,20)(H,17,18,21)
• InChIKey: UOKFKUDGZRWLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 7.423282
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.07435237
• LogD (pH = 7.4): 0.36279616
• Log P: 0.48760444
• 摩尔折射率: 102.5914 cm^3
• 极化性: 36.516678 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.06
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6