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

• ChemBase编号: 567879
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCc2sc(nn2)N)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCc1nnc(s1)N)C1CC1
• InChI: InChI=1S/C15H19N7OS/c16-15-21-20-12(24-15)3-5-17-13-10-4-6-22(14(23)9-1-2-9)7-11(10)18-8-19-13/h8-9H,1-7H2,(H2,16,21)(H,17,18,19)
• InChIKey: PLYNMHRANBQYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({7-cyclopropanecarbonyl-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-({7-cyclopropanecarbonyl-5H,6H,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]-7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.973683
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.1722862
• LogD (pH = 7.4): -0.14886583
• Log P: -0.14855872
• 摩尔折射率: 94.374 cm^3
• 极化性: 33.6587 Å^3
• 极化表面积: 109.92 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: -0.07
• LOG S: -2.97
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 5