N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 843775
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(c1c(ncnc1)C)N(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1cncnc1C)CC1CCCO1
• InChI: InChI=1S/C20H32N4O3/c1-16-19(12-21-15-22-16)20(25)24(14-18-4-3-10-27-18)13-17-5-7-23(8-6-17)9-11-26-2/h12,15,17-18H,3-11,13-14H2,1-2H3
• InChIKey: DZJMYIDIUAOEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-4-methyl-N-(tetrahydrofuran-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.7676678
• LogD (pH = 7.4): -1.1029274
• Log P: 0.33811843
• 摩尔折射率: 105.7529 cm^3
• 极化性: 40.392967 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.83
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 8