N-[(4-fluorophenyl)methyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide

• ChemBase编号: 692482
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)nc(nc(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cc(C)nc(n1)C)CC1CCCO1
• InChI: InChI=1S/C19H22FN3O2/c1-13-10-18(22-14(2)21-13)19(24)23(12-17-4-3-9-25-17)11-15-5-7-16(20)8-6-15/h5-8,10,17H,3-4,9,11-12H2,1-2H3
• InChIKey: PAACAGPDDYTZHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-2,6-dimethyl-N-(oxolan-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: N-(4-fluorobenzyl)-2,6-dimethyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5808384
• LogD (pH = 7.4): 2.5809386
• Log P: 2.5809398
• 摩尔折射率: 93.5217 cm^3
• 极化性: 35.199726 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.93
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5