2-cyclopropyl-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 791220
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C17H26N4O3/c22-11-13-4-1-2-8-21(13)9-3-7-18-16(23)14-10-19-15(12-5-6-12)20-17(14)24/h10,12-13,22H,1-9,11H2,(H,18,23)(H,19,20,24)
• InChIKey: LCPUBWDOEJANSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.708101
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.6529124
• LogD (pH = 7.4): -2.0945642
• Log P: -1.0216826
• 摩尔折射率: 90.5311 cm^3
• 极化性: 34.937817 Å^3
• 极化表面积: 94.03 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: 3
• Log P: -0.08
• LOG S: -2.88
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 7