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

• ChemBase编号: 616222
• 分子式: C14H19N7O2S
• 平均质量: 349.41136
• 单一同位素质量: 349.13209388
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cnc(nc1)N1CCOCC1)(C)C
• Canonical SMILES: O=C(c1cnc(nc1)N1CCOCC1)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C14H19N7O2S/c1-14(2,11-19-20-12(15)24-11)18-10(22)9-7-16-13(17-8-9)21-3-5-23-6-4-21/h7-8H,3-6H2,1-2H3,(H2,15,20)(H,18,22)
• InChIKey: WVAWFUJMDDMOBJ-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]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(morpholin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.501678
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.12186826
• LogD (pH = 7.4): 0.1219201
• Log P: 0.12192108
• 摩尔折射率: 92.7982 cm^3
• 极化性: 33.17136 Å^3
• 极化表面积: 119.15 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: 0.17
• LOG S: -3.2
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 4