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

• ChemBase编号: 845908
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: c12=NCCCn1c(CC(=O)N(C1CN(C3Cc4c(C3)cccc4)CCC1)C)cs2
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C23H30N4OS/c1-25(22(28)14-21-16-29-23-24-9-5-11-27(21)23)19-8-4-10-26(15-19)20-12-17-6-2-3-7-18(17)13-20/h2-3,6-7,16,19-20H,4-5,8-15H2,1H3
• InChIKey: MQYSHPASJSINML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1956925
• LogD (pH = 7.4): 0.5740739
• Log P: 2.2475939
• 摩尔折射率: 121.1242 cm^3
• 极化性: 46.010406 Å^3
• 极化表面积: 39.15 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: 0
• Log P: 3.65
• LOG S: -4.82
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 4