N2,N2-dimethyl-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 599577
• 分子式: C15H20N8S
• 平均质量: 344.4379
• 单一同位素质量: 344.15316368
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(nc2c1CCNC2)N(C)C
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C15H20N8S/c1-9-21-23-8-10(18-15(23)24-9)6-17-13-11-4-5-16-7-12(11)19-14(20-13)22(2)3/h8,16H,4-7H2,1-3H3,(H,17,19,20)
• InChIKey: HYNHARAXRNIEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2-dimethyl-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2-dimethyl-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~-dimethyl-N~4~-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.042948
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0101229
• LogD (pH = 7.4): 0.7160613
• Log P: 1.3219713
• 摩尔折射率: 117.7218 cm^3
• 极化性: 34.75142 Å^3
• 极化表面积: 83.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -1.62
• 极化表面积: 83.27 Å^2
• 可自由旋转的化学键: 4