2-(4-ethylpiperazin-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 338131
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: C1(N2CCN(CC2)CC)(C(=O)NCc2nc(cs2)C)Cc2c(C1)cccc2
• Canonical SMILES: CCN1CCN(CC1)C1(Cc2c(C1)cccc2)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C21H28N4OS/c1-3-24-8-10-25(11-9-24)21(12-17-6-4-5-7-18(17)13-21)20(26)22-14-19-23-16(2)15-27-19/h4-7,15H,3,8-14H2,1-2H3,(H,22,26)
• InChIKey: MHYIAWMLPXDWNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.188092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.018943576
• LogD (pH = 7.4): 1.701946
• Log P: 2.2175534
• 摩尔折射率: 109.717 cm^3
• 极化性: 42.51037 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.67
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4