N-[1-(5-methylpyridin-2-yl)propyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 463542
• 分子式: C21H27N5S
• 平均质量: 381.53758
• 单一同位素质量: 381.19871689
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NC(c2ncc(cc2)C)CC)CC1
• Canonical SMILES: CCC(c1ccc(cn1)C)NC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C21H27N5S/c1-4-18(19-6-5-14(2)13-22-19)25-16-7-10-26(11-8-16)20-17-9-12-27-21(17)24-15(3)23-20/h5-6,9,12-13,16,18,25H,4,7-8,10-11H2,1-3H3
• InChIKey: LULJOPKKNHGREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methylpyridin-2-yl)propyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[1-(5-methylpyridin-2-yl)propyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[1-(5-methylpyridin-2-yl)propyl]-1-(2-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2321743
• LogD (pH = 7.4): 2.9442084
• Log P: 4.3916063
• 摩尔折射率: 111.5305 cm^3
• 极化性: 42.9449 Å^3
• 极化表面积: 53.94 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -2.38
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5