N-(1-benzylpiperidin-4-yl)-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 456584
• 分子式: C25H33N5O2S
• 平均质量: 467.62682
• 单一同位素质量: 467.23549632
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NC1CCN(CC1)Cc1ccccc1)CC
• InChI: InChI=1S/C25H33N5O2S/c1-4-19(15-32-3)28-23-21-17(2)22(33-25(21)27-16-26-23)24(31)29-20-10-12-30(13-11-20)14-18-8-6-5-7-9-18/h5-9,16,19-20H,4,10-15H2,1-3H3,(H,29,31)(H,26,27,28)
• InChIKey: SMGZGAMGCUWFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-4-[(1-methoxybutan-2-yl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-4-{[1-(methoxymethyl)propyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.732387
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8070992
• LogD (pH = 7.4): 2.5502286
• Log P: 3.7240362
• 摩尔折射率: 135.3727 cm^3
• 极化性: 51.141804 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.82
• LOG S: -4.9
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 7