dimethyl(3-{2-[1-(2-methylpyrimidine-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase编号: 565114
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)C)CCC2)n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C19H28N6O/c1-15-21-12-17(13-22-15)19(26)25-9-4-6-16(14-25)18-20-7-11-24(18)10-5-8-23(2)3/h7,11-13,16H,4-6,8-10,14H2,1-3H3
• InChIKey: VBKYBNAGVKWPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(3-{2-[1-(2-methylpyrimidine-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC传统名: dimethyl(3-{2-[1-(2-methylpyrimidine-5-carbonyl)piperidin-3-yl]imidazol-1-yl}propyl)amine
• 别名: N,N-dimethyl-3-(2-{1-[(2-methylpyrimidin-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.698428
• LogD (pH = 7.4): -1.7478917
• Log P: 0.52914083
• 摩尔折射率: 103.0374 cm^3
• 极化性: 38.68564 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.73
• LOG S: -2.49
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6