2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 530585
• 分子式: C16H22N8OS
• 平均质量: 374.46388
• 单一同位素质量: 374.16372836
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CSc1nc(n[nH]1)N)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C16H22N8OS/c1-10-18-12-8-24(13(25)9-26-16-20-15(17)21-22-16)7-4-11(12)14(19-10)23-5-2-3-6-23/h2-9H2,1H3,(H3,17,20,21,22)
• InChIKey: ZNXWIPGGEHQBSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-methyl-4-(pyrrolidin-1-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 5-{[2-(2-methyl-4-pyrrolidin-1-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoethyl]thio}-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.448832
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1717501
• LogD (pH = 7.4): 1.344873
• Log P: 1.3476353
• 摩尔折射率: 104.6177 cm^3
• 极化性: 37.554455 Å^3
• 极化表面积: 116.92 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: 5
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.25
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 4