2-{2-methyl-6-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 779220
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(nc(nc(c1)CCN)C)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-13-21-15(7-8-19)11-17(22-13)23-10-4-5-14(12-23)18(24)16-6-2-3-9-20-16/h2-3,6,9,11,14H,4-5,7-8,10,12,19H2,1H3
• InChIKey: IKAVJLBCYIIEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[3-(pyridine-2-carbonyl)piperidin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: {1-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.154647
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5393078
• LogD (pH = 7.4): -0.09946741
• Log P: 1.85426
• 摩尔折射率: 94.2555 cm^3
• 极化性: 35.64317 Å^3
• 极化表面积: 85.0 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.26
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5