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

• ChemBase编号: 651872
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C16H22N6O/c1-10-5-15(17)22(21-10)9-16(23)20-8-14-11(2)19-7-12-6-18-4-3-13(12)14/h5,7,18H,3-4,6,8-9,17H2,1-2H3,(H,20,23)
• InChIKey: GQCUGSRHWUVTOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(5-amino-3-methyl-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: 14.88636
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1277356
• LogD (pH = 7.4): -2.5729413
• Log P: -1.076034
• 摩尔折射率: 99.9149 cm^3
• 极化性: 33.471153 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: -1.07
• LOG S: -0.59
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 4