2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide

• ChemBase编号: 758778
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N(CC2OCCC2)CCOc2ccccc2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N(CC1CCCO1)CCOc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-15-19(13-21-16(2)22-15)20(24)23(14-18-9-6-11-25-18)10-12-26-17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14H2,1-2H3
• InChIKey: ALEGUOYIYMTBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-(oxolan-2-ylmethyl)-N-(2-phenoxyethyl)pyrimidine-5-carboxamide
• 别名: 2,4-dimethyl-N-(2-phenoxyethyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9194065
• LogD (pH = 7.4): 1.9196552
• Log P: 1.9196584
• 摩尔折射率: 99.6169 cm^3
• 极化性: 38.03869 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.72
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7