N4-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase编号: 782017
• 分子式: C14H22N8S
• 平均质量: 334.44308
• 单一同位素质量: 334.16881374
• SMILES: n1c(nc2c(c1NCCCc1sc(nn1)N)CCNC2)N(C)C
• Canonical SMILES: Nc1nnc(s1)CCCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C14H22N8S/c1-22(2)14-18-10-8-16-7-5-9(10)12(19-14)17-6-3-4-11-20-21-13(15)23-11/h16H,3-8H2,1-2H3,(H2,15,21)(H,17,18,19)
• InChIKey: CNOYGQBZCYBOPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.043936
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.795504
• LogD (pH = 7.4): -0.07045724
• Log P: 0.5371939
• 摩尔折射率: 96.5385 cm^3
• 极化性: 33.87716 Å^3
• 极化表面积: 104.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.09
• LOG S: -1.56
• 极化表面积: 104.88 Å^2
• 可自由旋转的化学键: 6