6-{4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 454991
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(nc(nc(c1)CCN)C)N1CCN(c2ncc(C#N)cc2)CC1
• Canonical SMILES: NCCc1nc(C)nc(c1)N1CCN(CC1)c1ccc(cn1)C#N
• InChI: InChI=1S/C17H21N7/c1-13-21-15(4-5-18)10-17(22-13)24-8-6-23(7-9-24)16-3-2-14(11-19)12-20-16/h2-3,10,12H,4-9,18H2,1H3
• InChIKey: SMOWMMZLXDLAAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-{4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 6-{4-[6-(2-aminoethyl)-2-methylpyrimidin-4-yl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4085777
• LogD (pH = 7.4): -0.20411451
• Log P: 1.9353443
• 摩尔折射率: 95.1662 cm^3
• 极化性: 34.876366 Å^3
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.17
• 极化表面积: 94.96 Å^2
• 可自由旋转的化学键: 4