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

• ChemBase编号: 829432
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c12c(N3CCC(CC3)N(CCCC3OCCC3)C)ncnc1sc(c2)C
• Canonical SMILES: CN(C1CCN(CC1)c1ncnc2c1cc(s2)C)CCCC1CCCO1
• InChI: InChI=1S/C20H30N4OS/c1-15-13-18-19(21-14-22-20(18)26-15)24-10-7-16(8-11-24)23(2)9-3-5-17-6-4-12-25-17/h13-14,16-17H,3-12H2,1-2H3
• InChIKey: RUZBDHLGCVCATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[3-(oxolan-2-yl)propyl]piperidin-4-amine
• IUPAC传统名: N-methyl-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-N-[3-(oxolan-2-yl)propyl]piperidin-4-amine
• 别名: N-methyl-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-N-[3-(tetrahydrofuran-2-yl)propyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17325094
• LogD (pH = 7.4): 0.85339314
• Log P: 3.664302
• 摩尔折射率: 109.0292 cm^3
• 极化性: 41.65111 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.81
• LOG S: -3.32
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6