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

• ChemBase编号: 666899
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c12=NCCCn1c(CC(=O)N(CC1CN(c3ccccc3)CC1)C)cs2
• Canonical SMILES: O=C(N(CC1CCN(C1)c1ccccc1)C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C20H26N4OS/c1-22(13-16-8-11-23(14-16)17-6-3-2-4-7-17)19(25)12-18-15-26-20-21-9-5-10-24(18)20/h2-4,6-7,15-16H,5,8-14H2,1H3
• InChIKey: IRUFVIKIALRTIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-methyl-N-[(1-phenylpyrrolidin-3-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-methyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21994802
• LogD (pH = 7.4): 1.5344727
• Log P: 1.62611
• 摩尔折射率: 109.6143 cm^3
• 极化性: 40.982986 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 5