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

• ChemBase编号: 444801
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(C(=O)c2cnc(N(Cc3cn(nc3)C)C)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-22(11-16-9-21-23(2)12-16)18-7-6-17(10-20-18)19(25)24-8-4-5-15(13-24)14-26-3/h6-7,9-10,12,15H,4-5,8,11,13-14H2,1-3H3
• InChIKey: BTQWDQRHDVZGJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2868024
• LogD (pH = 7.4): 1.3705562
• Log P: 1.3717439
• 摩尔折射率: 114.2257 cm^3
• 极化性: 38.11357 Å^3
• 极化表面积: 63.49 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: 0.41
• LOG S: -3.87
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5