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

• ChemBase编号: 751837
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1c[nH]c(=O)[nH]c1=O)Cc1ccncc1
• InChI: InChI=1S/C18H23N5O3/c1-22-8-4-15(5-9-22)23(12-13-2-6-19-7-3-13)16(24)10-14-11-20-18(26)21-17(14)25/h2-3,6-7,11,15H,4-5,8-10,12H2,1H3,(H2,20,21,25,26)
• InChIKey: PYMGUXBSUPWALE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-(1-methyl-4-piperidinyl)-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.698714
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1078
• LogD (pH = 7.4): -2.2508998
• Log P: -1.351669
• 摩尔折射率: 96.1152 cm^3
• 极化性: 36.857014 Å^3
• 极化表面积: 94.64 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: 2
• Log P: -0.2
• LOG S: -1.65
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5