N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 348108
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c1(sc(nn1)N)C(Nc1cc(N2CCOCC2)ncn1)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)Nc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H19N7OS/c18-17-23-22-16(26-17)15(12-4-2-1-3-5-12)21-13-10-14(20-11-19-13)24-6-8-25-9-7-24/h1-5,10-11,15H,6-9H2,(H2,18,23)(H,19,20,21)
• InChIKey: MCMDMDHUBBUOKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.063087
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.65889865
• LogD (pH = 7.4): 1.8504968
• Log P: 1.9654112
• 摩尔折射率: 104.8486 cm^3
• 极化性: 37.260048 Å^3
• 极化表面积: 102.08 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: 1.11
• LOG S: -2.84
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 5