N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 384632
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCc2cc3c(non3)cc2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCc2ccc3c(c2)non3)c2c(n1)scc2
• InChI: InChI=1S/C19H20N6OS/c1-12-21-18(15-6-9-27-19(15)22-12)25-7-4-14(5-8-25)20-11-13-2-3-16-17(10-13)24-26-23-16/h2-3,6,9-10,14,20H,4-5,7-8,11H2,1H3
• InChIKey: PZGUGWHTOOTGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-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): 0.075211056
• LogD (pH = 7.4): 1.3457682
• Log P: 3.4702933
• 摩尔折射率: 106.2273 cm^3
• 极化性: 41.034096 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.47
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 4