2-(4-amino-1H-pyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

• ChemBase编号: 383124
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: n1(ncc(c1)N)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cn1ncc(c1)N)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C15H20N6O/c1-10-14(13-2-3-17-4-11(13)5-18-10)7-19-15(22)9-21-8-12(16)6-20-21/h5-6,8,17H,2-4,7,9,16H2,1H3,(H,19,22)
• InChIKey: FAHWEOOSXMEPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-amino-1H-pyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(4-aminopyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(4-amino-1H-pyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.843201
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.3255777
• LogD (pH = 7.4): -2.7933075
• Log P: -1.2966951
• 摩尔折射率: 96.0701 cm^3
• 极化性: 31.714628 Å^3
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.76
• LOG S: 0.1
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 4