2-(2-aminoethyl)-N,5,6-trimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 661174
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: c12c(nc(nc1sc(c2C)C)CCN)N(CCCc1n(ccn1)C)C
• Canonical SMILES: NCCc1nc(N(CCCc2nccn2C)C)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H26N6S/c1-12-13(2)25-18-16(12)17(21-14(22-18)7-8-19)24(4)10-5-6-15-20-9-11-23(15)3/h9,11H,5-8,10,19H2,1-4H3
• InChIKey: WKRSEUBFCNMEMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-aminoethyl)-N,5,6-trimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-(2-aminoethyl)-N,5,6-trimethyl-N-[3-(1-methylimidazol-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-(2-aminoethyl)-N,5,6-trimethyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.72195685
• LogD (pH = 7.4): 1.3085757
• Log P: 3.488168
• 摩尔折射率: 104.7836 cm^3
• 极化性: 39.296513 Å^3
• 极化表面积: 72.86 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.83
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 7