1-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 778012
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3occc3)CC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnc(nc1O)C1CC1)NCc1ccco1
• InChI: InChI=1S/C19H22N4O4/c24-17(21-10-14-2-1-9-27-14)13-5-7-23(8-6-13)19(26)15-11-20-16(12-3-4-12)22-18(15)25/h1-2,9,11-13H,3-8,10H2,(H,21,24)(H,20,22,25)
• InChIKey: SPIQVGQXUSHWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-cyclopropyl-4-hydroxypyrimidine-5-carbonyl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(2-cyclopropyl-4-hydroxypyrimidin-5-yl)carbonyl]-N-(2-furylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.887291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7987994
• LogD (pH = 7.4): 1.7986658
• Log P: 1.7988032
• 摩尔折射率: 98.0164 cm^3
• 极化性: 36.62487 Å^3
• 极化表面积: 108.56 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: 6
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.53
• 极化表面积: 108.56 Å^2
• 可自由旋转的化学键: 5