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

• ChemBase编号: 695817
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C17H21N5O3/c1-10-8-22(17(25)21-16(10)24)9-15(23)20-7-14-11(2)19-6-12-5-18-4-3-13(12)14/h6,8,18H,3-5,7,9H2,1-2H3,(H,20,23)(H,21,24,25)
• InChIKey: DLPSBYLLPXHTDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-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: 10.033792
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1336884
• LogD (pH = 7.4): -2.602354
• Log P: -1.3948265
• 摩尔折射率: 91.6314 cm^3
• 极化性: 34.869076 Å^3
• 极化表面积: 103.43 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: -1.52
• LOG S: -0.42
• 极化表面积: 108.88 Å^2
• 可自由旋转的化学键: 4