N3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 776752
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: C(=O)(N1CC(C(=O)NCCc2nc(cc(n2)C)C)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H27N5O2/c1-12-10-13(2)20-15(19-12)7-8-18-16(23)14-6-5-9-22(11-14)17(24)21(3)4/h10,14H,5-9,11H2,1-4H3,(H,18,23)
• InChIKey: QAHUBSHYZKYNMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.449398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19793305
• LogD (pH = 7.4): 0.19868651
• Log P: 0.19869614
• 摩尔折射率: 92.3462 cm^3
• 极化性: 35.17368 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.99
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4