N-[2-(dimethylamino)ethyl]-N-methyl-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-3-amine

• ChemBase编号: 464363
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CC(N(CCN(C)C)C)CCC1)c2
• Canonical SMILES: CN(CCN(C1CCCN(C1)C(=O)c1cnc2c(c1)nnn2C)C)C
• InChI: InChI=1S/C17H27N7O/c1-21(2)8-9-22(3)14-6-5-7-24(12-14)17(25)13-10-15-16(18-11-13)23(4)20-19-15/h10-11,14H,5-9,12H2,1-4H3
• InChIKey: FLSJOLATWPYKLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-1-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-1-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-{1-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)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): -3.161219
• LogD (pH = 7.4): -1.5321181
• Log P: 0.37559387
• 摩尔折射率: 109.191 cm^3
• 极化性: 37.557465 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: -0.51
• LOG S: -2.59
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5