3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide

• ChemBase编号: 676748
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C18H22N4O4/c23-16-6-9-21(18(25)20-16)10-7-17(24)22(13-15-5-3-11-26-15)12-14-4-1-2-8-19-14/h1-2,4,6,8-9,15H,3,5,7,10-13H2,(H,20,23,25)
• InChIKey: YWAMIEHQFNHLMO-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-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)propanamide
• 别名: 3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.7620325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28705606
• LogD (pH = 7.4): -0.2714366
• Log P: -0.26934776
• 摩尔折射率: 93.4538 cm^3
• 极化性: 36.05387 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.67
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 7