2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 553258
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cn1ccc(=O)[nH]c1=O)Cc1ccncc1
• InChI: InChI=1S/C18H23N5O3/c1-21-9-4-15(5-10-21)23(12-14-2-7-19-8-3-14)17(25)13-22-11-6-16(24)20-18(22)26/h2-3,6-8,11,15H,4-5,9-10,12-13H2,1H3,(H,20,24,26)
• InChIKey: AROOOJAZOWNRQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,4-dioxo-3H-pyrimidin-1-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.768238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9260268
• LogD (pH = 7.4): -2.0687816
• Log P: -1.158093
• 摩尔折射率: 96.473 cm^3
• 极化性: 36.857014 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -1.06
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 5