4-(1-{[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]amino}ethyl)hepta-1,6-dien-4-ol

• ChemBase编号: 693719
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c12c(sc(c2C)C)nc(nc1NC(C(O)(CC=C)CC=C)C)CCN
• Canonical SMILES: NCCc1nc(NC(C(CC=C)(CC=C)O)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C19H28N4OS/c1-6-9-19(24,10-7-2)14(5)21-17-16-12(3)13(4)25-18(16)23-15(22-17)8-11-20/h6-7,14,24H,1-2,8-11,20H2,3-5H3,(H,21,22,23)
• InChIKey: KLEULIHEMPDVST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.065621
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8667178
• LogD (pH = 7.4): 2.0195029
• Log P: 4.00012
• 摩尔折射率: 107.4096 cm^3
• 极化性: 40.54952 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.36
• LOG S: -3.69
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 9