4-(dimethyl-1,3-thiazole-5-carbonyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 508779
• 分子式: C22H26N6O3S
• 平均质量: 454.54524
• 单一同位素质量: 454.17870972
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cn(nc3)C)CC(C2)OCc2ccncc2)c(nc(s1)C)C
• Canonical SMILES: Cc1sc(c(n1)C)C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)Cc1cnn(c1)C
• InChI: InChI=1S/C22H26N6O3S/c1-15-21(32-16(2)25-15)22(30)28-12-19(31-14-17-4-6-23-7-5-17)11-27(20(29)13-28)10-18-8-24-26(3)9-18/h4-9,19H,10-14H2,1-3H3
• InChIKey: DTIVNCFJVHVPGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.386454
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.16889693
• LogD (pH = 7.4): -0.06583445
• Log P: -0.06430135
• 摩尔折射率: 131.3711 cm^3
• 极化性: 45.472733 Å^3
• 极化表面积: 93.45 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: 7
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.97
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6