N4-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 658033
• 分子式: C15H17N7S
• 平均质量: 327.40738
• 单一同位素质量: 327.12661458
• SMILES: c1(sc(nn1)N)C(Nc1nc(nc(c1C)C)N)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)Nc1nc(N)nc(c1C)C
• InChI: InChI=1S/C15H17N7S/c1-8-9(2)18-14(16)20-12(8)19-11(10-6-4-3-5-7-10)13-21-22-15(17)23-13/h3-7,11H,1-2H3,(H2,17,22)(H3,16,18,19,20)
• InChIKey: PBHUIZUXGKPQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.098264
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.19650227
• LogD (pH = 7.4): 1.4525609
• Log P: 1.9760618
• 摩尔折射率: 95.3111 cm^3
• 极化性: 33.443172 Å^3
• 极化表面积: 115.63 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: 4
• 质子供体: 3
• Log P: 2.63
• LOG S: -2.34
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 4