3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea

• ChemBase编号: 401205
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: s1c(nnc1C1CCC1)NC(=O)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCC1)NCC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C18H24N6O2S/c25-17(21-18-23-22-16(27-18)13-4-3-5-13)20-12-15(14-6-1-2-7-19-14)24-8-10-26-11-9-24/h1-2,6-7,13,15H,3-5,8-12H2,(H2,20,21,23,25)
• InChIKey: YKIMBNHEHDBAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]urea
• 别名: N-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-N'-(2-morpholin-4-yl-2-pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 10.335953
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4352982
• LogD (pH = 7.4): 1.5067085
• Log P: 1.5081854
• 摩尔折射率: 104.5122 cm^3
• 极化性: 39.280643 Å^3
• 极化表面积: 92.27 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: 6
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.0
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 6