2-cyclopropyl-6-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 822376
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N[C@@H]1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C18H19N3O2/c22-17(14-10-19-16(12-8-9-12)21-18(14)23)20-15-7-3-5-11-4-1-2-6-13(11)15/h1-2,4,6,10,12,15H,3,5,7-9H2,(H,20,22)(H,19,21,23)/t15-/m0/s1
• InChIKey: ZQCWSTZMAGNXHO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-6-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-6-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.948008
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9878151
• LogD (pH = 7.4): 1.9772294
• Log P: 1.9879549
• 摩尔折射率: 86.3365 cm^3
• 极化性: 33.06619 Å^3
• 极化表面积: 70.56 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: 2
• Log P: 1.26
• LOG S: -2.53
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3