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

• ChemBase编号: 578785
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NC(Cc2nccnc2)C)CC1
• Canonical SMILES: CC(Cc1cnccn1)NC1CCN(CC1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C19H24N6S/c1-13(11-16-12-20-6-7-21-16)22-15-3-8-25(9-4-15)18-17-5-10-26-19(17)24-14(2)23-18/h5-7,10,12-13,15,22H,3-4,8-9,11H2,1-2H3
• InChIKey: ONRVERWMVJXMIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1862532
• LogD (pH = 7.4): -0.103594415
• Log P: 2.2416024
• 摩尔折射率: 104.4327 cm^3
• 极化性: 40.208744 Å^3
• 极化表面积: 66.83 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.95
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5