2-(ethylamino)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 515809
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C(=O)(c1cnc(nc1)NCC)NCC(N1CCOCC1)c1ccncc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C18H24N6O2/c1-2-20-18-22-11-15(12-23-18)17(25)21-13-16(14-3-5-19-6-4-14)24-7-9-26-10-8-24/h3-6,11-12,16H,2,7-10,13H2,1H3,(H,21,25)(H,20,22,23)
• InChIKey: JTNKQIUUPUFPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[2-(4-morpholinyl)-2-(4-pyridinyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.694039
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.27493104
• LogD (pH = 7.4): -0.005633859
• Log P: -8.64249E-4
• 摩尔折射率: 100.8053 cm^3
• 极化性: 37.449074 Å^3
• 极化表面积: 92.27 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: 6
• 质子供体: 2
• Log P: -1.47
• LOG S: -0.55
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 7