2,6-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide

• ChemBase编号: 793029
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N(Cc2ncccc2)CC2OCCC2)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H22N4O2/c1-13-10-17(21-14(2)20-13)18(23)22(12-16-7-5-9-24-16)11-15-6-3-4-8-19-15/h3-4,6,8,10,16H,5,7,9,11-12H2,1-2H3
• InChIKey: JBEOKENUWLXYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3414376
• LogD (pH = 7.4): 1.3590826
• Log P: 1.3593124
• 摩尔折射率: 90.6262 cm^3
• 极化性: 34.62472 Å^3
• 极化表面积: 68.21 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.11
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5