N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 547984
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C18H20N6S/c1-2-15-23-24-16(25-15)11-20-18-13-8-9-19-10-14(13)21-17(22-18)12-6-4-3-5-7-12/h3-7,19H,2,8-11H2,1H3,(H,20,21,22)
• InChIKey: VSSXGKFOEMJUSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.16087
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.019165989
• LogD (pH = 7.4): 1.7746086
• Log P: 2.5742707
• 摩尔折射率: 113.0145 cm^3
• 极化性: 38.13792 Å^3
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -1.55
• 极化表面积: 75.62 Å^2
• 可自由旋转的化学键: 5