6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 688835
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(C2CN(c3cc(ncn3)NC(C)C)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ncnc(c1)NC(C)C
• InChI: InChI=1S/C18H28N6O/c1-14(2)22-16-11-17(21-13-20-16)24-7-4-5-15(12-24)18-19-6-8-23(18)9-10-25-3/h6,8,11,13-15H,4-5,7,9-10,12H2,1-3H3,(H,20,21,22)
• InChIKey: LFVOTYXHLVCTMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-N-(propan-2-yl)pyrimidin-4-amine
• IUPAC传统名: N-isopropyl-6-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: N-isopropyl-6-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.13724692
• LogD (pH = 7.4): 1.9381626
• Log P: 2.1997604
• 摩尔折射率: 102.117 cm^3
• 极化性: 37.286446 Å^3
• 极化表面积: 68.1 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.9
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7