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

• ChemBase编号: 461786
• 分子式: C17H26N4OS
• 平均质量: 334.47954
• 单一同位素质量: 334.18273247
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(CC1(CO)CCC1)C
• Canonical SMILES: NCCc1nc(N(CC2(CO)CCC2)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H26N4OS/c1-11-12(2)23-16-14(11)15(19-13(20-16)5-8-18)21(3)9-17(10-22)6-4-7-17/h22H,4-10,18H2,1-3H3
• InChIKey: KXWWMRKFSNEEDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.070598
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2652212
• LogD (pH = 7.4): 1.4182526
• Log P: 3.3984141
• 摩尔折射率: 96.2539 cm^3
• 极化性: 36.62103 Å^3
• 极化表面积: 75.27 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.9
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 6