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

• ChemBase编号: 790726
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(CCn1cnc2c(c1=O)cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H23N5O2/c1-14-18(16-6-8-22-10-15(16)11-23-14)12-24-20(27)7-9-26-13-25-19-5-3-2-4-17(19)21(26)28/h2-5,11,13,22H,6-10,12H2,1H3,(H,24,27)
• InChIKey: FPFVOLOQTKWOND-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]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)propanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(4-oxoquinazolin-3-yl)propanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(4-oxo-3(4H)-quinazolinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.031331
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7146995
• LogD (pH = 7.4): -1.1800879
• Log P: 0.31655556
• 摩尔折射率: 108.9038 cm^3
• 极化性: 40.256916 Å^3
• 极化表面积: 86.69 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: -0.32
• LOG S: -1.69
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5