2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 511184
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N(C1c2c(CCC1)cccc2)C
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)C)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23N3O2/c1-13-11-14(2)22(19(24)20-13)12-18(23)21(3)17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,11,17H,6,8,10,12H2,1-3H3
• InChIKey: CGZZCSNFFFIXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)-N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.181353
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8670762
• LogD (pH = 7.4): 1.8670763
• Log P: 1.8670763
• 摩尔折射率: 94.7657 cm^3
• 极化性: 35.63212 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.09
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3