dimethyl({2-[2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]ethyl})amine

• ChemBase编号: 752423
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(c2n(ccn2)CCN(C)C)CC1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C20H26N6O/c1-23(2)13-14-24-12-8-21-19(24)16-6-10-25(11-7-16)20(27)17-15-22-26-9-4-3-5-18(17)26/h3-5,8-9,12,15-16H,6-7,10-11,13-14H2,1-2H3
• InChIKey: GFXULSGMZPBYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)-1H-imidazol-1-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-4-yl)imidazol-1-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{2-[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1783535
• LogD (pH = 7.4): -0.21340889
• Log P: 1.3177929
• 摩尔折射率: 116.9572 cm^3
• 极化性: 40.487183 Å^3
• 极化表面积: 58.67 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: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.34
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5