N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 392310
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: [nH]1c(nc(cc1=O)C)NCCNC(=O)c1oc(cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCNc1nc(C)cc(=O)[nH]1)N1CCCCC1
• InChI: InChI=1S/C19H27N5O3/c1-13-12-17(25)23-19(22-13)21-9-8-20-18(26)16-7-6-15(27-16)14(2)24-10-4-3-5-11-24/h6-7,12,14H,3-5,8-11H2,1-2H3,(H,20,26)(H2,21,22,23,25)
• InChIKey: OWIUFZSJUKVYIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 9.1384535
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7622907
• LogD (pH = 7.4): 0.019684365
• Log P: 0.4991676
• 摩尔折射率: 104.1782 cm^3
• 极化性: 38.75035 Å^3
• 极化表面积: 98.97 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: 1.29
• LOG S: -3.02
• 极化表面积: 103.26 Å^2
• 可自由旋转的化学键: 7