2-(ethylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 742128
• 分子式: C12H16N6OS
• 平均质量: 292.36004
• 单一同位素质量: 292.11063016
• SMILES: n1nc(sc1CCNC(=O)c1cnc(nc1)NCC)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C12H16N6OS/c1-3-13-12-15-6-9(7-16-12)11(19)14-5-4-10-18-17-8(2)20-10/h6-7H,3-5H2,1-2H3,(H,14,19)(H,13,15,16)
• InChIKey: AXMLIAQGYDQGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.714201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4349059
• LogD (pH = 7.4): -0.4348143
• Log P: -0.43481296
• 摩尔折射率: 79.9967 cm^3
• 极化性: 28.25121 Å^3
• 极化表面积: 92.69 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: 2
• Log P: -0.49
• LOG S: -2.22
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 6