N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 315209
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c1-26-11-15-22-16(25-24-15)10-20-18-13-7-8-19-9-14(13)21-17(23-18)12-5-3-2-4-6-12/h2-6,19H,7-11H2,1H3,(H,20,21,23)
• InChIKey: MZTOVFAPGIAMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.385477
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.52260405
• LogD (pH = 7.4): 2.2780383
• Log P: 3.0774078
• 摩尔折射率: 116.3364 cm^3
• 极化性: 39.47642 Å^3
• 极化表面积: 88.76 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: 6
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.54
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6