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

• ChemBase编号: 740821
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1cnc(nc1)c1cccnc1)C)C
• InChI: InChI=1S/C20H28N6O/c1-24(2)10-11-25(3)18-7-5-9-26(15-18)20(27)17-13-22-19(23-14-17)16-6-4-8-21-12-16/h4,6,8,12-14,18H,5,7,9-11,15H2,1-3H3
• InChIKey: IKTSHNBIWKDYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-(1-{[2-(3-pyridinyl)-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): -2.7832584
• LogD (pH = 7.4): -1.0601591
• Log P: 0.8506604
• 摩尔折射率: 118.0977 cm^3
• 极化性: 41.499466 Å^3
• 极化表面积: 65.46 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: 6
• 质子供体: 0
• Log P: -0.09
• LOG S: -3.12
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6