N-methyl-N-[2-(methylamino)ethyl]-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 582801
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(N(CCNC)C)cc1
• Canonical SMILES: CNCCN(c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C20H30N6O/c1-21-11-15-24(2)19-8-7-17(16-22-19)20(27)26-13-4-3-6-18(26)9-14-25-12-5-10-23-25/h5,7-8,10,12,16,18,21H,3-4,6,9,11,13-15H2,1-2H3
• InChIKey: WKWZUBREWRDOCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(methylamino)ethyl]-5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-N-[2-(methylamino)ethyl]-5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N,N'-dimethyl-N-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5845085
• LogD (pH = 7.4): -0.49271885
• Log P: 1.5913377
• 摩尔折射率: 119.9094 cm^3
• 极化性: 40.859665 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.6
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 8