N,N-dimethyl-3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 720418
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: C(=O)(N1CC(C(=O)N2CCN(c3ncccn3)CCC2)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCCC(C1)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H28N6O2/c1-21(2)18(26)24-9-3-6-15(14-24)16(25)22-10-5-11-23(13-12-22)17-19-7-4-8-20-17/h4,7-8,15H,3,5-6,9-14H2,1-2H3
• InChIKey: FEFGBIGUZLZGAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-3-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.048410475
• LogD (pH = 7.4): -0.04625435
• Log P: -0.04622679
• 摩尔折射率: 100.5972 cm^3
• 极化性: 37.595154 Å^3
• 极化表面积: 72.88 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: 0
• Log P: 1.27
• LOG S: -2.91
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 2