N-{[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}-5-ethylpyrimidin-2-amine

• ChemBase编号: 530273
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: c1(ncc(cn1)CC)NCC1(CCN(CC1)C)N(C)C
• Canonical SMILES: CCc1cnc(nc1)NCC1(CCN(CC1)C)N(C)C
• InChI: InChI=1S/C15H27N5/c1-5-13-10-16-14(17-11-13)18-12-15(19(2)3)6-8-20(4)9-7-15/h10-11H,5-9,12H2,1-4H3,(H,16,17,18)
• InChIKey: LWBYEMGVFCMUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}-5-ethylpyrimidin-2-amine
• IUPAC传统名: N-{[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}-5-ethylpyrimidin-2-amine
• 别名: N-{[4-(dimethylamino)-1-methylpiperidin-4-yl]methyl}-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.588176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8276374
• LogD (pH = 7.4): -1.316416
• Log P: 1.128509
• 摩尔折射率: 85.8641 cm^3
• 极化性: 32.18592 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.86
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5