1-(2-{[6-(dimethylamino)pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide

• ChemBase编号: 448045
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: c1(cc(ncn1)NCCN1CC(C(=O)N)CCC1)N(C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNc1ncnc(c1)N(C)C
• InChI: InChI=1S/C14H24N6O/c1-19(2)13-8-12(17-10-18-13)16-5-7-20-6-3-4-11(9-20)14(15)21/h8,10-11H,3-7,9H2,1-2H3,(H2,15,21)(H,16,17,18)
• InChIKey: WQJXZVDJESDLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[6-(dimethylamino)pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[6-(dimethylamino)pyrimidin-4-yl]amino}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{[6-(dimethylamino)-4-pyrimidinyl]amino}ethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.823085
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5779603
• LogD (pH = 7.4): -0.95860964
• Log P: 0.2601925
• 摩尔折射率: 86.0409 cm^3
• 极化性: 31.24552 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.5
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6