2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 570125
• 分子式: C20H25N7OS
• 平均质量: 411.5238
• 单一同位素质量: 411.18412946
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NCCc1nc(N2CCN(CC2)c2ncccc2C(=O)N)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C20H25N7OS/c1-12-13(2)29-20-16(12)19(24-15(25-20)5-6-21)27-10-8-26(9-11-27)18-14(17(22)28)4-3-7-23-18/h3-4,7H,5-6,8-11,21H2,1-2H3,(H2,22,28)
• InChIKey: GLYNGAXWMUHBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742919
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.23245277
• LogD (pH = 7.4): 1.0630043
• Log P: 3.0450873
• 摩尔折射率: 117.3217 cm^3
• 极化性: 43.165768 Å^3
• 极化表面积: 114.26 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: 2
• Log P: 1.58
• LOG S: -3.55
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 5