N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 756074
• 分子式: C22H27N5S
• 平均质量: 393.54828
• 单一同位素质量: 393.19871689
• SMILES: c12c(N3CCC(NC(c4ncccc4C)C4CC4)CC3)ncnc1sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(ncn2)N1CCC(CC1)NC(c1ncccc1C)C1CC1
• InChI: InChI=1S/C22H27N5S/c1-14-4-3-9-23-19(14)20(16-5-6-16)26-17-7-10-27(11-8-17)21-18-12-15(2)28-22(18)25-13-24-21/h3-4,9,12-13,16-17,20,26H,5-8,10-11H2,1-2H3
• InChIKey: BRZTZQLKJMZSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-[cyclopropyl(3-methylpyridin-2-yl)methyl]-1-(6-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): 1.3491303
• LogD (pH = 7.4): 2.857251
• Log P: 4.37957
• 摩尔折射率: 114.6318 cm^3
• 极化性: 44.053078 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: 3.18
• LOG S: -2.48
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5