5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine

• ChemBase编号: 368682
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)c2cnc(NCCc3cn(nc3)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)NCCc1cnn(c1)C
• InChI: InChI=1S/C19H27N5O2/c1-23-12-15(10-22-23)7-8-20-18-6-5-17(11-21-18)19(25)24-9-3-4-16(13-24)14-26-2/h5-6,10-12,16H,3-4,7-9,13-14H2,1-2H3,(H,20,21)
• InChIKey: MABPVMHEYZLTIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-[3-(methoxymethyl)piperidine-1-carbonyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
• 别名: 5-{[3-(methoxymethyl)-1-piperidinyl]carbonyl}-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.89727366
• LogD (pH = 7.4): 1.0232509
• Log P: 1.0251395
• 摩尔折射率: 114.7459 cm^3
• 极化性: 38.04098 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -5.06
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6