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

• ChemBase编号: 541831
• 分子式: C15H22N8OS
• 平均质量: 362.45318
• 单一同位素质量: 362.16372836
• SMILES: n1c(nc2c(c1NCCSc1[nH]nnc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCSc1cnn[nH]1)N(C)C
• InChI: InChI=1S/C15H22N8OS/c1-10(24)23-6-4-11-12(9-23)18-15(22(2)3)19-14(11)16-5-7-25-13-8-17-21-20-13/h8H,4-7,9H2,1-3H3,(H,16,18,19)(H,17,20,21)
• InChIKey: AYPGVYVRMQGIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{[2-(1H-1,2,3-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-(3H-1,2,3-triazol-4-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-1,2,3-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: 7.574942
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.21338996
• LogD (pH = 7.4): 0.14090306
• Log P: 0.2356375
• 摩尔折射率: 101.5543 cm^3
• 极化性: 36.51032 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: 1.65
• LOG S: -3.25
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6