N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase编号: 371104
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: n1c(C(=O)NCC2(c3ccc(cc3)F)COCC2)cc(nc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1(CCOC1)CNC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C18H20FN3O2/c1-12-9-16(22-13(2)21-12)17(23)20-10-18(7-8-24-11-18)14-3-5-15(19)6-4-14/h3-6,9H,7-8,10-11H2,1-2H3,(H,20,23)
• InChIKey: XTFGOGQMASZWFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-2,6-dimethylpyrimidine-4-carboxamide
• 别名: N-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.102367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9621937
• LogD (pH = 7.4): 1.9623078
• Log P: 1.9623094
• 摩尔折射率: 88.7893 cm^3
• 极化性: 33.36745 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.48
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4