1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 337224
• 分子式: C17H18N6OS2
• 平均质量: 386.49442
• 单一同位素质量: 386.09835123
• SMILES: s1c(nnc1NC(=O)NCc1nc2c(c(n1)C)CCCC2)c1sccc1
• Canonical SMILES: O=C(Nc1nnc(s1)c1cccs1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C17H18N6OS2/c1-10-11-5-2-3-6-12(11)20-14(19-10)9-18-16(24)21-17-23-22-15(26-17)13-7-4-8-25-13/h4,7-8H,2-3,5-6,9H2,1H3,(H2,18,21,23,24)
• InChIKey: MFPBKDKUILDJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.27321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9418378
• LogD (pH = 7.4): 2.9414182
• Log P: 2.9419808
• 摩尔折射率: 113.7279 cm^3
• 极化性: 38.344456 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.64
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 4