7-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 381786
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: N#Cc1c(C)ncc2c1CCN(C2)Cc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C20H21N5/c1-12-4-5-18-20(13(12)2)24-19(23-18)11-25-7-6-16-15(10-25)9-22-14(3)17(16)8-21/h4-5,9H,6-7,10-11H2,1-3H3,(H,23,24)
• InChIKey: IXHJJXSVJFPAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 7-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.074059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5006579
• LogD (pH = 7.4): 2.7451398
• Log P: 2.8350656
• 摩尔折射率: 98.999 cm^3
• 极化性: 38.57328 Å^3
• 极化表面积: 68.6 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: 3.17
• LOG S: -3.58
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 2