2,4-dimethyl-N-(1-{4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]phenyl}-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 368445
• 分子式: C28H29N7O2
• 平均质量: 495.57556
• 单一同位素质量: 495.2382732
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N2CCN(c3ncccn3)CCC2)cc1
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C28H29N7O2/c1-20-5-10-25(21(2)17-20)26(36)32-23-18-31-35(19-23)24-8-6-22(7-9-24)27(37)33-13-4-14-34(16-15-33)28-29-11-3-12-30-28/h3,5-12,17-19H,4,13-16H2,1-2H3,(H,32,36)
• InChIKey: SSEZSEUZCDPJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(1-{4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]phenyl}-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 2,4-dimethyl-N-(1-{4-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]phenyl}pyrazol-4-yl)benzamide
• 别名: 2,4-dimethyl-N-[1-(4-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}phenyl)-1H-pyrazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.669166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0270677
• LogD (pH = 7.4): 4.029232
• Log P: 4.0292597
• 摩尔折射率: 146.9317 cm^3
• 极化性: 53.799995 Å^3
• 极化表面积: 96.25 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: 6
• 质子供体: 1
• Log P: 2.79
• LOG S: -7.61
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 5