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

• ChemBase编号: 594756
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: n1c(nc2c(c1NCCc1sc(nn1)N)CCNC2)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C17H19N7S/c18-17-24-23-14(25-17)7-9-20-16-12-6-8-19-10-13(12)21-15(22-16)11-4-2-1-3-5-11/h1-5,19H,6-10H2,(H2,18,24)(H,20,21,22)
• InChIKey: OZBPPSOGAAWBKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.973694
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.74158305
• LogD (pH = 7.4): 1.013926
• Log P: 1.8151833
• 摩尔折射率: 112.82 cm^3
• 极化性: 37.43383 Å^3
• 极化表面积: 101.64 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: 3
• Log P: 0.5
• LOG S: -1.2
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 5