N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase编号: 605649
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c12=NCCCn1c(CC(=O)NCc1nc3c([nH]1)cc(c(c3)C)C)cs2
• Canonical SMILES: O=C(Cc1csc2=NCCCn12)NCc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C18H21N5OS/c1-11-6-14-15(7-12(11)2)22-16(21-14)9-20-17(24)8-13-10-25-18-19-4-3-5-23(13)18/h6-7,10H,3-5,8-9H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: APMBHUJRVDORSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-[(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• 别名: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.944413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.096039124
• LogD (pH = 7.4): 1.4402957
• Log P: 1.5376593
• 摩尔折射率: 101.5823 cm^3
• 极化性: 39.20112 Å^3
• 极化表面积: 73.38 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: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.35
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4