N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

• ChemBase编号: 447707
• 分子式: C19H23N7S
• 平均质量: 381.49782
• 单一同位素质量: 381.17356477
• SMILES: n1c(N2CCC(NCc3sc(nn3)N)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCc1nnc(s1)N
• InChI: InChI=1S/C19H23N7S/c1-13-11-16(23-18(22-13)14-5-3-2-4-6-14)26-9-7-15(8-10-26)21-12-17-24-25-19(20)27-17/h2-6,11,15,21H,7-10,12H2,1H3,(H2,20,25)
• InChIKey: XTYYKNULWXFAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-1-(6-methyl-2-phenylpyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.13331
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.50380975
• LogD (pH = 7.4): 1.9142264
• Log P: 2.3821068
• 摩尔折射率: 121.0679 cm^3
• 极化性: 41.197792 Å^3
• 极化表面积: 92.85 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: 1.92
• LOG S: -2.61
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 5