N-[(5-methylpyrazin-2-yl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 611492
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(NCc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1cnc(cn1)CNC1CCN(CC1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H21N7/c1-12-8-20-14(9-19-12)10-21-13-3-6-24(7-4-13)17-15-2-5-18-16(15)22-11-23-17/h2,5,8-9,11,13,21H,3-4,6-7,10H2,1H3,(H,18,22,23)
• InChIKey: MWTJPYOCUVQQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.563544
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7526913
• LogD (pH = 7.4): -0.72114575
• Log P: 0.36418942
• 摩尔折射率: 93.028 cm^3
• 极化性: 35.630245 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 0.33
• LOG S: -2.14
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4