N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide

• ChemBase编号: 442539
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1(c(nc2c1cccc2)CC)C(C(=O)NC(c1sc(nn1)N)(C)C)CC
• Canonical SMILES: CCC(n1c(CC)nc2c1cccc2)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C18H24N6OS/c1-5-12(15(25)21-18(3,4)16-22-23-17(19)26-16)24-13-10-8-7-9-11(13)20-14(24)6-2/h7-10,12H,5-6H2,1-4H3,(H2,19,23)(H,21,25)
• InChIKey: VTWABBCENZEWKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(2-ethyl-1H-1,3-benzodiazol-1-yl)butanamide
• IUPAC传统名: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-(2-ethyl-1,3-benzodiazol-1-yl)butanamide
• 别名: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2-(2-ethyl-1H-benzimidazol-1-yl)butanamide

理论计算性质

Provided by Chembridge

• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 103.4059 cm^3
• 极化性: 39.98713 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.285742
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.182164
• LogD (pH = 7.4): 2.7076724
• Log P: 2.722324