2-amino-N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-6-(propan-2-yl)pyrimidine-4-carboxamide

• ChemBase编号: 647249
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)nc(nc(c1)C(C)C)N
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1cc(nc(n1)N)C(C)C)CC1CCCO1
• InChI: InChI=1S/C20H25FN4O2/c1-13(2)17-10-18(24-20(22)23-17)19(26)25(12-16-4-3-9-27-16)11-14-5-7-15(21)8-6-14/h5-8,10,13,16H,3-4,9,11-12H2,1-2H3,(H2,22,23,24)
• InChIKey: KYCOIZWFJDYGRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.244089
• Log P: 3.2440946
• 摩尔折射率: 102.7451 cm^3
• 极化性: 38.261723 Å^3
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.129978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.243646

Provided by Chembridge

• Log P: 3.04
• LOG S: -4.51
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1