1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one

• ChemBase编号: 727429
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c(c(ncn1)C)C)N1CCC(N2CCC(=O)NCC2)CC1
• Canonical SMILES: O=C1NCCN(CC1)C1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C16H25N5O/c1-12-13(2)18-11-19-16(12)21-7-3-14(4-8-21)20-9-5-15(22)17-6-10-20/h11,14H,3-10H2,1-2H3,(H,17,22)
• InChIKey: NQYBVUXHOJZDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one
• 别名: 1-[1-(5,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.059301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1345708
• LogD (pH = 7.4): -1.0596311
• Log P: 0.38403907
• 摩尔折射率: 88.0821 cm^3
• 极化性: 32.90229 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.89
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2