1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

• ChemBase编号: 735135
• 分子式: C25H28N8O2
• 平均质量: 472.54222
• 单一同位素质量: 472.23352218
• SMILES: n1(c(CN2CC(=O)N(Cc3cn(nc3)C)CC(C2)OCc2cnccc2)ccc1)c1ncccn1
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2cccnc2)CN(CC1=O)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H28N8O2/c1-30-13-21(12-29-30)14-32-17-23(35-19-20-5-2-7-26-11-20)16-31(18-24(32)34)15-22-6-3-10-33(22)25-27-8-4-9-28-25/h2-13,23H,14-19H2,1H3
• InChIKey: WCBFTTZKERFHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• IUPAC传统名: 1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-3-ylmethoxy)-4-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-1,4-diazepan-2-one
• 别名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(3-pyridinylmethoxy)-4-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.29927084
• LogD (pH = 7.4): 1.140446
• Log P: 1.1702313
• 摩尔折射率: 153.2575 cm^3
• 极化性: 50.146896 Å^3
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 1.3
• LOG S: -0.94
• 极化表面积: 94.2 Å^2
• 可自由旋转的化学键: 8