3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[1-(propan-2-yl)pyrrolidin-2-yl]methyl}propanamide

• ChemBase编号: 399398
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)NCC1N(C(C)C)CCC1
• Canonical SMILES: O=C(CCn1ccc(=O)[nH]c1=O)NCC1CCCN1C(C)C
• InChI: InChI=1S/C15H24N4O3/c1-11(2)19-7-3-4-12(19)10-16-13(20)5-8-18-9-6-14(21)17-15(18)22/h6,9,11-12H,3-5,7-8,10H2,1-2H3,(H,16,20)(H,17,21,22)
• InChIKey: VJHVZSVZOYYPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[1-(propan-2-yl)pyrrolidin-2-yl]methyl}propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-[(1-isopropylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[(1-isopropylpyrrolidin-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.852016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4996703
• LogD (pH = 7.4): -1.9688447
• Log P: -0.6776555
• 摩尔折射率: 82.7666 cm^3
• 极化性: 31.854864 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.84
• LOG S: -2.04
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6