3-{3-[(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)methyl]-1H-indol-1-yl}propanamide

• ChemBase编号: 329324
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N)CN1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)Cc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C22H23N5O/c1-15-20(10-23)18-6-8-26(12-16(18)11-25-15)13-17-14-27(9-7-22(24)28)21-5-3-2-4-19(17)21/h2-5,11,14H,6-9,12-13H2,1H3,(H2,24,28)
• InChIKey: OAHJDAXMLIRUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(5-cyano-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridin-2-yl)methyl]-1H-indol-1-yl}propanamide
• IUPAC传统名: 3-{3-[(5-cyano-6-methyl-3,4-dihydro-1H-2,7-naphthyridin-2-yl)methyl]indol-1-yl}propanamide
• 别名: 3-{3-[(5-cyano-6-methyl-3,4-dihydro-2,7-naphthyridin-2(1H)-yl)methyl]-1H-indol-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 16.458843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3362253
• LogD (pH = 7.4): 1.3110749
• Log P: 1.6792896
• 摩尔折射率: 109.2685 cm^3
• 极化性: 42.64996 Å^3
• 极化表面积: 87.94 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: 1
• Log P: 2.15
• LOG S: -4.03
• 极化表面积: 87.94 Å^2
• 可自由旋转的化学键: 5