N-[2-(propylsulfanyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 781351
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCSCCC)CC1
• Canonical SMILES: CCCSCCNc1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C18H23N5OS/c1-2-9-25-10-7-20-17-15-5-8-23(12-16(15)21-13-22-17)18(24)14-4-3-6-19-11-14/h3-4,6,11,13H,2,5,7-10,12H2,1H3,(H,20,21,22)
• InChIKey: RGVKRNFSBQNIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(propylsulfanyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(propylsulfanyl)ethyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(propylthio)ethyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.396242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5826292
• LogD (pH = 7.4): 1.6106797
• Log P: 1.6110462
• 摩尔折射率: 103.7922 cm^3
• 极化性: 38.268906 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.78
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7