5-ethyl-4-[4-(morpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 771645
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1c(N2CCC(N3CCOCC3)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)N1CCOCC1)N
• InChI: InChI=1S/C15H25N5O/c1-2-12-11-17-15(16)18-14(12)20-5-3-13(4-6-20)19-7-9-21-10-8-19/h11,13H,2-10H2,1H3,(H2,16,17,18)
• InChIKey: AUCXXCFSHSCRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[4-(morpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[4-(morpholin-4-yl)piperidin-1-yl]pyrimidin-2-amine
• 别名: 5-ethyl-4-(4-morpholin-4-ylpiperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.56265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7313178
• LogD (pH = 7.4): 0.88680863
• Log P: 1.3683926
• 摩尔折射率: 86.2786 cm^3
• 极化性: 31.759516 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.34
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 3