4-ethyl-N,N-dimethyl-6-{4-[(oxan-4-yl)amino]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 784431
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(nc(cc1N1CCC(NC2CCOCC2)CC1)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C18H31N5O/c1-4-14-13-17(21-18(20-14)22(2)3)23-9-5-15(6-10-23)19-16-7-11-24-12-8-16/h13,15-16,19H,4-12H2,1-3H3
• InChIKey: IEKWPALZJPSTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N,N-dimethyl-6-{4-[(oxan-4-yl)amino]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-N,N-dimethyl-6-[4-(oxan-4-ylamino)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-ethyl-N,N-dimethyl-6-[4-(tetrahydro-2H-pyran-4-ylamino)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9514253
• LogD (pH = 7.4): -1.2354518
• Log P: 1.975917
• 摩尔折射率: 99.6893 cm^3
• 极化性: 37.27744 Å^3
• 极化表面积: 53.52 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: 2.41
• LOG S: -2.68
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5