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

• ChemBase编号: 473403
• 分子式: C16H23N5O2S2
• 平均质量: 381.51612
• 单一同位素质量: 381.129317
• SMILES: c1(sc(nn1)CCN1CCOCC1)NC(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C(N(Cc1sccc1C)C)Nc1nnc(s1)CCN1CCOCC1
• InChI: InChI=1S/C16H23N5O2S2/c1-12-4-10-24-13(12)11-20(2)16(22)17-15-19-18-14(25-15)3-5-21-6-8-23-9-7-21/h4,10H,3,5-9,11H2,1-2H3,(H,17,19,22)
• InChIKey: KZSGBTCVENSXMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.289439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4902283
• LogD (pH = 7.4): 1.9565513
• Log P: 1.9679103
• 摩尔折射率: 102.3829 cm^3
• 极化性: 37.672173 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 1.47
• LOG S: -3.24
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6