2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 673846
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N(Cc1ccncc1)CC1OCCC1)C
• Canonical SMILES: O=C(N(Cc1ccncc1)CC1CCCO1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H22N4O4/c1-21-17(24)14(10-20-18(21)25)9-16(23)22(12-15-3-2-8-26-15)11-13-4-6-19-7-5-13/h4-7,10,15H,2-3,8-9,11-12H2,1H3,(H,20,25)
• InChIKey: PIYLMSOAZLTKFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.5579605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6555455
• LogD (pH = 7.4): -0.5478562
• Log P: -0.5459383
• 摩尔折射率: 93.8155 cm^3
• 极化性: 36.052807 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -1.58
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 6