N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-methyl-4-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 509322
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: c1(nc(ccn1)C(C)C)N(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(c1nccc(n1)C(C)C)C
• InChI: InChI=1S/C17H30N4O/c1-14(2)16-5-8-18-17(19-16)20(3)13-15-6-9-21(10-7-15)11-12-22-4/h5,8,14-15H,6-7,9-13H2,1-4H3
• InChIKey: UUOQPLGLYKLJHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54336494
• LogD (pH = 7.4): 1.0707837
• Log P: 2.651889
• 摩尔折射率: 92.2024 cm^3
• 极化性: 35.02901 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 3.02
• LOG S: -3.11
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7