N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 785054
• 分子式: C16H24N8OS
• 平均质量: 376.47976
• 单一同位素质量: 376.17937843
• SMILES: c1(sc(nn1)N)C(NC(=O)c1c(nc(N2CCN(CC2)C)nc1)C)(C)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C16H24N8OS/c1-10-11(9-18-15(19-10)24-7-5-23(4)6-8-24)12(25)20-16(2,3)13-21-22-14(17)26-13/h9H,5-8H2,1-4H3,(H2,17,22)(H,20,25)
• InChIKey: NNDRTVANFAPBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.761476
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.3513316
• LogD (pH = 7.4): 0.11892263
• Log P: 0.31891128
• 摩尔折射率: 104.3653 cm^3
• 极化性: 37.53741 Å^3
• 极化表面积: 113.16 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: 6
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.85
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 4