N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase编号: 407070
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: O=C(NCc1c(C)ncc2c1CCNC2)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H21N5O2/c1-11-15(14-6-7-18-8-12(14)9-19-11)10-20-16(23)4-2-13-3-5-17(24)22-21-13/h3,5,9,18H,2,4,6-8,10H2,1H3,(H,20,23)(H,22,24)
• InChIKey: GXLUHTWHMOERGB-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-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• 别名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(6-oxo-1,6-dihydro-3-pyridazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.513328
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.847387
• LogD (pH = 7.4): -2.3149555
• Log P: -0.95387477
• 摩尔折射率: 91.6544 cm^3
• 极化性: 34.353954 Å^3
• 极化表面积: 95.48 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: 3
• Log P: -1.78
• LOG S: -0.08
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5