1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-N-[3-(oxolan-3-yl)propyl]piperidin-4-amine

• ChemBase编号: 434156
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c12c(N3CCC(CC3)NCCCC3COCC3)ncnc2c(cs1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCC(CC1)NCCCC1COCC1
• InChI: InChI=1S/C19H28N4OS/c1-14-12-25-18-17(14)21-13-22-19(18)23-8-4-16(5-9-23)20-7-2-3-15-6-10-24-11-15/h12-13,15-16,20H,2-11H2,1H3
• InChIKey: LHCJGIRKEBZCEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-N-[3-(oxolan-3-yl)propyl]piperidin-4-amine
• IUPAC传统名: 1-{7-methylthieno[3,2-d]pyrimidin-4-yl}-N-[3-(oxolan-3-yl)propyl]piperidin-4-amine
• 别名: 1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-N-[3-(tetrahydrofuran-3-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20317036
• LogD (pH = 7.4): 0.13738905
• Log P: 3.037647
• 摩尔折射率: 103.5246 cm^3
• 极化性: 40.467922 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.43
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6