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

• ChemBase编号: 337672
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c(nc(nc1C)N)C)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C18H24N6O/c1-10-16(14-4-5-20-7-13(14)8-21-10)9-22-17(25)6-15-11(2)23-18(19)24-12(15)3/h8,20H,4-7,9H2,1-3H3,(H,22,25)(H2,19,23,24)
• InChIKey: KCPUHJCSLFHROX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04351
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.7467973
• LogD (pH = 7.4): -2.0460353
• Log P: -0.5467742
• 摩尔折射率: 98.183 cm^3
• 极化性: 36.638004 Å^3
• 极化表面积: 105.82 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: 5
• 质子供体: 3
• Log P: -1.0
• LOG S: -0.84
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4