2-cyclopropyl-N-[4-(furan-2-yl)butan-2-yl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 453313
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: n1c(c(C(=O)NC(CCc2occc2)C)cnc1C1CC1)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)C1CC1)CCc1ccco1
• InChI: InChI=1S/C16H19N3O3/c1-10(4-7-12-3-2-8-22-12)18-15(20)13-9-17-14(11-5-6-11)19-16(13)21/h2-3,8-11H,4-7H2,1H3,(H,18,20)(H,17,19,21)
• InChIKey: XRTOCPRNVRABDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[4-(furan-2-yl)butan-2-yl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[4-(furan-2-yl)butan-2-yl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[3-(2-furyl)-1-methylpropyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.899095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0206308
• LogD (pH = 7.4): 3.020501
• Log P: 3.0206347
• 摩尔折射率: 81.9477 cm^3
• 极化性: 30.572453 Å^3
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.04
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 6