N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidin-3-amine

• ChemBase编号: 781767
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1cnc(nc1C)N1CCCCC1)C)C
• InChI: InChI=1S/C21H36N6O/c1-17-19(15-22-21(23-17)26-10-6-5-7-11-26)20(28)27-12-8-9-18(16-27)25(4)14-13-24(2)3/h15,18H,5-14,16H2,1-4H3
• InChIKey: ARRIYIVUHPIHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-(1-{[4-methyl-2-(1-piperidinyl)-5-pyrimidinyl]carbonyl}-3-piperidinyl)-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9184914
• LogD (pH = 7.4): -0.28857455
• Log P: 1.6191477
• 摩尔折射率: 115.9516 cm^3
• 极化性: 43.49706 Å^3
• 极化表面积: 55.81 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: 1.74
• LOG S: -3.52
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6