2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine

• ChemBase编号: 481388
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c2c(nc(n1)C)ccs2)NCC(N1CCOCC1)c1ncccc1
• Canonical SMILES: Cc1nc(NCC(c2ccccn2)N2CCOCC2)c2c(n1)ccs2
• InChI: InChI=1S/C18H21N5OS/c1-13-21-15-5-11-25-17(15)18(22-13)20-12-16(14-4-2-3-6-19-14)23-7-9-24-10-8-23/h2-6,11,16H,7-10,12H2,1H3,(H,20,21,22)
• InChIKey: FJNWKSCKYXVFDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
• 别名: 2-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.04976
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.248212
• LogD (pH = 7.4): 2.5141544
• Log P: 2.5182962
• 摩尔折射率: 99.5945 cm^3
• 极化性: 38.84257 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -1.09
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5