1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-4-amine

• ChemBase编号: 734571
• 分子式: C19H25N7S
• 平均质量: 383.5137
• 单一同位素质量: 383.18921484
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(NCc2n3c(nn2)CCCC3)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)NCc2nnc3n2CCCC3)c2c(n1)scc2
• InChI: InChI=1S/C19H25N7S/c1-13-21-18(15-7-11-27-19(15)22-13)25-9-5-14(6-10-25)20-12-17-24-23-16-4-2-3-8-26(16)17/h7,11,14,20H,2-6,8-10,12H2,1H3
• InChIKey: LZWKQMDNDQGACG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-4-amine
• IUPAC传统名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}piperidin-4-amine
• 别名: 1-(2-methylthieno[2,3-d]pyrimidin-4-yl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.44400275
• LogD (pH = 7.4): 1.3828031
• Log P: 1.9224104
• 摩尔折射率: 109.4822 cm^3
• 极化性: 40.81787 Å^3
• 极化表面积: 71.76 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.17
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 4