N-cyclopentyl-4-oxo-4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]butanamide

• ChemBase编号: 494567
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(N2CCN(C(=O)CCC(=O)NC3CCCC3)CCC2)ncccn1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H27N5O2/c24-16(21-15-5-1-2-6-15)7-8-17(25)22-11-4-12-23(14-13-22)18-19-9-3-10-20-18/h3,9-10,15H,1-2,4-8,11-14H2,(H,21,24)
• InChIKey: GPSHLDAVAPPWKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-oxo-4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]butanamide
• IUPAC传统名: N-cyclopentyl-4-oxo-4-[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]butanamide
• 别名: N-cyclopentyl-4-oxo-4-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.442152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56465393
• LogD (pH = 7.4): 0.5668095
• Log P: 0.5668371
• 摩尔折射率: 96.309 cm^3
• 极化性: 36.445415 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5