N-(pyridin-3-yl)-4-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}benzamide

• ChemBase编号: 394744
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(N2CCN(Cc3ccc(C(=O)Nc4cnccc4)cc3)CCC2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCN(CC1)c1ncccn1)Nc1cccnc1
• InChI: InChI=1S/C22H24N6O/c29-21(26-20-4-1-9-23-16-20)19-7-5-18(6-8-19)17-27-12-3-13-28(15-14-27)22-24-10-2-11-25-22/h1-2,4-11,16H,3,12-15,17H2,(H,26,29)
• InChIKey: QWECBRMJEGGAJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-3-yl)-4-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}benzamide
• IUPAC传统名: N-(pyridin-3-yl)-4-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}benzamide
• 别名: N-pyridin-3-yl-4-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.65401
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.28519514
• LogD (pH = 7.4): 1.5158199
• Log P: 2.3423302
• 摩尔折射率: 116.0016 cm^3
• 极化性: 42.825386 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.74
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5