N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 780344
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)c1cnc(nc1)c1ccncc1
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1)c1ccncc1)C1CCN(CC1)C
• InChI: InChI=1S/C19H25N5O2/c1-23-9-5-17(6-10-23)24(11-12-26-2)19(25)16-13-21-18(22-14-16)15-3-7-20-8-4-15/h3-4,7-8,13-14,17H,5-6,9-12H2,1-2H3
• InChIKey: ZEGYFEPXDJJCOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2-methoxyethyl)-N-(1-methyl-4-piperidinyl)-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4835985
• LogD (pH = 7.4): -0.6927123
• Log P: 0.32823887
• 摩尔折射率: 111.3429 cm^3
• 极化性: 38.820667 Å^3
• 极化表面积: 71.45 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: 6
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.0
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6