[4-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 688024
• 分子式: C18H28N4O2S
• 平均质量: 364.50552
• 单一同位素质量: 364.19329716
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(CC1(CO)CCOCC1)C
• Canonical SMILES: NCCc1nc(N(CC2(CO)CCOCC2)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H28N4O2S/c1-12-13(2)25-17-15(12)16(20-14(21-17)4-7-19)22(3)10-18(11-23)5-8-24-9-6-18/h23H,4-11,19H2,1-3H3
• InChIKey: IUBCASGAUBSXHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl](methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.062669
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5659618
• LogD (pH = 7.4): 0.5870684
• Log P: 2.5672297
• 摩尔折射率: 103.0044 cm^3
• 极化性: 39.16418 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.03
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6