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

• ChemBase编号: 433140
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCc2nc(sc2)N)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCc1csc(n1)N)C1CC1
• InChI: InChI=1S/C16H20N6OS/c17-16-21-11(8-24-16)3-5-18-14-12-4-6-22(15(23)10-1-2-10)7-13(12)19-9-20-14/h8-10H,1-7H2,(H2,17,21)(H,18,19,20)
• InChIKey: VDOKHLMHONUPLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.934278
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6367684
• LogD (pH = 7.4): 0.7420291
• Log P: 0.74349344
• 摩尔折射率: 94.402 cm^3
• 极化性: 34.47587 Å^3
• 极化表面积: 97.03 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: 4
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.19
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5