4,6-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-2-amine

• ChemBase编号: 401614
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(nc(cc(n1)C)C)NCCCOC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)OCCCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H26N4O/c1-12-11-13(2)18-15(17-12)16-7-4-10-20-14-5-8-19(3)9-6-14/h11,14H,4-10H2,1-3H3,(H,16,17,18)
• InChIKey: LSTOICNBCCIOPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-2-amine
• 别名: 4,6-dimethyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}pyrimidin-2-amine

理论计算性质

JChem

• 摩尔折射率: 83.4051 cm^3
• 极化性: 31.268435 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.139376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8671107
• LogD (pH = 7.4): -1.101976
• Log P: 0.5038303

Provided by Chembridge

• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.74