2-ethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 592248
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N(Cc1ncccc1)CC1OCCC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H22N4O2/c1-2-17-20-10-14(11-21-17)18(23)22(13-16-7-5-9-24-16)12-15-6-3-4-8-19-15/h3-4,6,8,10-11,16H,2,5,7,9,12-13H2,1H3
• InChIKey: GXGBAGKWQSFIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-(pyridin-2-ylmethyl)-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): 1.4026543
• LogD (pH = 7.4): 1.4202126
• Log P: 1.4204414
• 摩尔折射率: 91.0336 cm^3
• 极化性: 34.69699 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 1.0
• LOG S: -1.13
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6