3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase编号: 317392
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: c1(sc(nn1)CCN1CCOCC1)NC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Nc1nnc(s1)CCN1CCOCC1
• InChI: InChI=1S/C16H23N7O2S/c1-12(10-13-11-17-3-4-18-13)19-15(24)20-16-22-21-14(26-16)2-5-23-6-8-25-9-7-23/h3-4,11-12H,2,5-10H2,1H3,(H2,19,20,22,24)
• InChIKey: DXQJGZDBCHKVIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC传统名: 3-{5-[2-(morpholin-4-yl)ethyl]-1,3,4-thiadiazol-2-yl}-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• 别名: N-(1-methyl-2-pyrazin-2-ylethyl)-N'-[5-(2-morpholin-4-ylethyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.331648
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8603154
• LogD (pH = 7.4): -0.39367366
• Log P: -0.38235378
• 摩尔折射率: 99.8373 cm^3
• 极化性: 37.311794 Å^3
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.24
• LOG S: -3.06
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 7