3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

• ChemBase编号: 553994
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: s1c(NC(=O)N(CC2N(Cc3c(C2)cccc3)C)C)nnc1C1CCC1
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)Nc1nnc(s1)C1CCC1)C
• InChI: InChI=1S/C19H25N5OS/c1-23-11-15-7-4-3-6-14(15)10-16(23)12-24(2)19(25)20-18-22-21-17(26-18)13-8-5-9-13/h3-4,6-7,13,16H,5,8-12H2,1-2H3,(H,20,22,25)
• InChIKey: NYSJFXYQGZIAMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea
• IUPAC传统名: 3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
• 别名: N'-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 10.299233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.825276
• LogD (pH = 7.4): 2.5201545
• Log P: 2.9742618
• 摩尔折射率: 106.248 cm^3
• 极化性: 39.431915 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.78
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4