2-amino-6-cyclopropanecarbonyl-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 574044
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(c(c(nc1CCN(C(=O)C1CC1)C2)N)C#N)c1ccc(cc1)OCCO
• Canonical SMILES: OCCOc1ccc(cc1)c1c(C#N)c(N)nc2c1CN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C21H22N4O3/c22-11-16-19(13-3-5-15(6-4-13)28-10-9-26)17-12-25(21(27)14-1-2-14)8-7-18(17)24-20(16)23/h3-6,14,26H,1-2,7-10,12H2,(H2,23,24)
• InChIKey: NAYHMVUOYNCYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclopropanecarbonyl-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclopropanecarbonyl-4-[4-(2-hydroxyethoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
• 别名: 2-amino-6-(cyclopropylcarbonyl)-4-[4-(2-hydroxyethoxy)phenyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.102143
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1932839
• LogD (pH = 7.4): 1.1944377
• Log P: 1.1944525
• 摩尔折射率: 105.4732 cm^3
• 极化性: 40.963287 Å^3
• 极化表面积: 112.47 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: 5
• 质子供体: 2
• Log P: 1.43
• LOG S: -3.44
• 极化表面积: 112.47 Å^2
• 可自由旋转的化学键: 5