N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide

• ChemBase编号: 386805
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)C(Sc1ccc(cc1)C)C
• Canonical SMILES: O=C(C(Sc1ccc(cc1)C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H25N3OS/c1-13-4-6-17(7-5-13)25-15(3)20(24)23-12-19-14(2)22-11-16-10-21-9-8-18(16)19/h4-7,11,15,21H,8-10,12H2,1-3H3,(H,23,24)
• InChIKey: NTMVDFGAPPZQGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-2-[(4-methylphenyl)sulfanyl]propanamide
• 别名: 2-[(4-methylphenyl)thio]-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.252913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5254105
• LogD (pH = 7.4): 1.0068271
• Log P: 2.5034397
• 摩尔折射率: 104.9079 cm^3
• 极化性: 40.415234 Å^3
• 极化表面积: 54.02 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: 3
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.16
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 5