2-[3-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)piperidin-1-yl]ethan-1-ol

• ChemBase编号: 653641
• 分子式: C18H29N5OS
• 平均质量: 363.52076
• 单一同位素质量: 363.20928157
• SMILES: c12c(sc(c2C)C)nc(nc1NCC1CN(CCC1)CCO)CCN
• Canonical SMILES: NCCc1nc(NCC2CCCN(C2)CCO)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H29N5OS/c1-12-13(2)25-18-16(12)17(21-15(22-18)5-6-19)20-10-14-4-3-7-23(11-14)8-9-24/h14,24H,3-11,19H2,1-2H3,(H,20,21,22)
• InChIKey: JVBSGHBRSDUIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)piperidin-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)piperidin-1-yl]ethanol
• 别名: 2-[3-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)piperidin-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.593193
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.1258516
• LogD (pH = 7.4): -1.2858033
• Log P: 2.2212296
• 摩尔折射率: 105.7659 cm^3
• 极化性: 39.989315 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.93
• LOG S: -2.49
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 7