dimethyl(2-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)amine

• ChemBase编号: 634159
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1cnc(nc1C)c1cccnc1)C
• InChI: InChI=1S/C20H27N5O/c1-15-18(14-22-19(23-15)16-7-6-10-21-13-16)20(26)25-11-5-4-8-17(25)9-12-24(2)3/h6-7,10,13-14,17H,4-5,8-9,11-12H2,1-3H3
• InChIKey: ZORDETVUVWTZIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{1-[4-methyl-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)amine
• 别名: N,N-dimethyl-2-(1-{[4-methyl-2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-2-piperidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.860834
• LogD (pH = 7.4): -0.3164488
• Log P: 1.5438155
• 摩尔折射率: 114.1365 cm^3
• 极化性: 39.894783 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.65
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5