N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methylpropanamide

• ChemBase编号: 578314
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C18H27N5O2/c1-12-9-13(2)23(17(25)19-12)8-7-16(24)22(6)11-14-10-15(21-20-14)18(3,4)5/h9-10H,7-8,11H2,1-6H3,(H,20,21)
• InChIKey: GNBSVDQSOJDXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)-N-methylpropanamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-methylpropanamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 14.413527
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2698253
• LogD (pH = 7.4): 1.2703807
• Log P: 1.2703878
• 摩尔折射率: 99.1421 cm^3
• 极化性: 36.865265 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.74
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6