2-methyl-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 578685
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)C1N(Cc3c(C1)cccc3)C)C2
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C22H23N5O/c1-26-13-17-6-3-2-5-15(17)11-20(26)22(28)27-10-8-18-19(14-27)25-21(24-18)16-7-4-9-23-12-16/h2-7,9,12,20H,8,10-11,13-14H2,1H3,(H,24,25)
• InChIKey: OAEWLDJYPSSOSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-methyl-3-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-3-[(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 11.449918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16245285
• LogD (pH = 7.4): 1.3460261
• Log P: 1.5106412
• 摩尔折射率: 118.6432 cm^3
• 极化性: 42.11538 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.56
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2