5-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 497119
• 分子式: C26H35N5O3S
• 平均质量: 497.6528
• 单一同位素质量: 497.24606101
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)CCc2c(ncs2)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C26H35N5O3S/c1-18(2)9-12-26(24(33)31(25(34)29-26)16-21-6-4-5-13-27-21)20-10-14-30(15-11-20)23(32)8-7-22-19(3)28-17-35-22/h4-6,13,17-18,20H,7-12,14-16H2,1-3H3,(H,29,34)
• InChIKey: AVSQNOQARKZBNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-4-yl}-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-piperidinyl}-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.288828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6035225
• LogD (pH = 7.4): 2.620662
• Log P: 2.6209412
• 摩尔折射率: 134.2107 cm^3
• 极化性: 52.065697 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -6.12
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 8