1-methyl-6-{[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydroquinoline

• ChemBase编号: 594148
• 分子式: C28H34N6O2
• 平均质量: 486.60856
• 单一同位素质量: 486.27432436
• SMILES: c1(c2c(n(n1)Cc1ncccc1)CCN(C2)Cc1cc2c(N(CCC2)C)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc2c(c1)CCCN2C)Cc1ccccn1)N1CCOCC1
• InChI: InChI=1S/C28H34N6O2/c1-31-11-4-5-22-17-21(7-8-25(22)31)18-32-12-9-26-24(20-32)27(28(35)33-13-15-36-16-14-33)30-34(26)19-23-6-2-3-10-29-23/h2-3,6-8,10,17H,4-5,9,11-16,18-20H2,1H3
• InChIKey: YYSLOYFSTLRILK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydroquinoline
• IUPAC传统名: 1-methyl-6-{[3-(morpholine-4-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3,4-dihydro-2H-quinoline
• 别名: 1-methyl-6-{[3-(4-morpholinylcarbonyl)-1-(2-pyridinylmethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.64714533
• LogD (pH = 7.4): 2.218129
• Log P: 2.44428
• 摩尔折射率: 153.2612 cm^3
• 极化性: 53.137043 Å^3
• 极化表面积: 66.73 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: 2.16
• LOG S: -4.38
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 5