N,N,5-trimethyl-4-{methyl[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 837271
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c(c2c(s1)ncnc2N(CCc1ncccc1)C)C)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)N(CCc1ccccn1)C)C
• InChI: InChI=1S/C18H21N5OS/c1-12-14-16(23(4)10-8-13-7-5-6-9-19-13)20-11-21-17(14)25-15(12)18(24)22(2)3/h5-7,9,11H,8,10H2,1-4H3
• InChIKey: JIPVEFBQNFZYMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,5-trimethyl-4-{methyl[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,N,5-trimethyl-4-{methyl[2-(pyridin-2-yl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,N,5-trimethyl-4-{methyl[2-(2-pyridinyl)ethyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5174034
• LogD (pH = 7.4): 2.7605782
• Log P: 2.7648623
• 摩尔折射率: 101.0871 cm^3
• 极化性: 37.636234 Å^3
• 极化表面积: 62.22 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -4.17
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5