N-[(4-methoxypyridin-2-yl)methyl]-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 844151
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCc2nccc(c2)OC)CC1
• Canonical SMILES: COc1ccnc(c1)CNC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C19H23N5OS/c1-13-22-18(17-6-10-26-19(17)23-13)24-8-4-14(5-9-24)21-12-15-11-16(25-2)3-7-20-15/h3,6-7,10-11,14,21H,4-5,8-9,12H2,1-2H3
• InChIKey: QHUYDIFWTZMYPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -0.17633739
• LogD (pH = 7.4): 1.6643885
• Log P: 2.6780107
• 摩尔折射率: 103.9346 cm^3
• 极化性: 40.01067 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: 2.11
• LOG S: -2.69
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1