N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase编号: 830693
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(CN1CCCC1)C(C)(C)C
• Canonical SMILES: O=C(NC(C(C)(C)C)CN1CCCC1)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H32N4O2/c1-14-12-15(2)23(18(25)20-14)11-8-17(24)21-16(19(3,4)5)13-22-9-6-7-10-22/h12,16H,6-11,13H2,1-5H3,(H,21,24)
• InChIKey: BVJBZTSTYXCGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyrrolidin-1-yl)butan-2-yl]-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• 别名: 3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)-N-[2,2-dimethyl-1-(pyrrolidin-1-ylmethyl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.843497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0672133
• LogD (pH = 7.4): -0.66984487
• Log P: 1.2736601
• 摩尔折射率: 101.1466 cm^3
• 极化性: 38.69672 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.69
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7