3-{1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}-N,N-dimethylpropanamide

• ChemBase编号: 537458
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: c1(nc(N2CC(CCC(=O)N(C)C)CCC2)cc(n1)N)N1CCOCC1
• Canonical SMILES: O=C(N(C)C)CCC1CCCN(C1)c1cc(N)nc(n1)N1CCOCC1
• InChI: InChI=1S/C18H30N6O2/c1-22(2)17(25)6-5-14-4-3-7-24(13-14)16-12-15(19)20-18(21-16)23-8-10-26-11-9-23/h12,14H,3-11,13H2,1-2H3,(H2,19,20,21)
• InChIKey: FHOLDNVTRYZGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{1-[6-amino-2-(morpholin-4-yl)pyrimidin-4-yl]piperidin-3-yl}-N,N-dimethylpropanamide
• 别名: 3-{1-[6-amino-2-(4-morpholinyl)-4-pyrimidinyl]-3-piperidinyl}-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.31567144
• LogD (pH = 7.4): 1.4249707
• Log P: 1.510742
• 摩尔折射率: 105.024 cm^3
• 极化性: 38.206436 Å^3
• 极化表面积: 87.82 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.93
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 5