N-cyclopropyl-4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazine-2-carboxamide

• ChemBase编号: 817721
• 分子式: C18H28N6O2
• 平均质量: 360.45392
• 单一同位素质量: 360.22737417
• SMILES: n1c(nc(cc1N1CC(C(=O)NC2CC2)NCC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C18H28N6O2/c1-2-13-11-16(22-18(21-13)23-7-9-26-10-8-23)24-6-5-19-15(12-24)17(25)20-14-3-4-14/h11,14-15,19H,2-10,12H2,1H3,(H,20,25)
• InChIKey: OYZHHIMLXHAGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[6-ethyl-2-(4-morpholinyl)-4-pyrimidinyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.963294
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1555831
• LogD (pH = 7.4): 0.64900166
• Log P: 1.1887815
• 摩尔折射率: 100.6473 cm^3
• 极化性: 37.7908 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 0.29
• LOG S: -3.39
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5