2-methyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 494978
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1(c2c(nc(n1)C)scc2)NC(c1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(Nc1nc(C)nc2c1ccs2)C
• InChI: InChI=1S/C18H21N3O3S/c1-10(12-8-14(22-3)16(24-5)15(9-12)23-4)19-17-13-6-7-25-18(13)21-11(2)20-17/h6-10H,1-5H3,(H,19,20,21)
• InChIKey: QCPAGMSDMZGOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-[1-(3,4,5-trimethoxyphenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.561523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3768096
• LogD (pH = 7.4): 3.497215
• Log P: 3.4989946
• 摩尔折射率: 99.5677 cm^3
• 极化性: 37.796112 Å^3
• 极化表面积: 65.5 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: 1
• Log P: 3.27
• LOG S: -4.62
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 6