methyl 4-methyl-2-{2-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]acetamido}-1,3-thiazole-5-carboxylate

• ChemBase编号: 459022
• 分子式: C18H23N5O3S
• 平均质量: 389.47192
• 单一同位素质量: 389.15216062
• SMILES: c1(sc(nc1C)NC(=O)CN1CCN(c2ccncc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc(nc1C)NC(=O)CN1CCCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H23N5O3S/c1-13-16(17(25)26-2)27-18(20-13)21-15(24)12-22-8-3-9-23(11-10-22)14-4-6-19-7-5-14/h4-7H,3,8-12H2,1-2H3,(H,20,21,24)
• InChIKey: PGIJKMMKXTXAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-2-{2-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]acetamido}-1,3-thiazole-5-carboxylate
• IUPAC传统名: methyl 4-methyl-2-{2-[4-(pyridin-4-yl)-1,4-diazepan-1-yl]acetamido}-1,3-thiazole-5-carboxylate
• 别名: methyl 4-methyl-2-{[(4-pyridin-4-yl-1,4-diazepan-1-yl)acetyl]amino}-1,3-thiazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 10.46909
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.36321557
• LogD (pH = 7.4): 0.43521318
• Log P: 1.152301
• 摩尔折射率: 104.6897 cm^3
• 极化性: 39.105858 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.83
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6