N-methyl-N-[(3-methylthiophen-2-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 338989
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c12c(N(Cc3c(ccs3)C)C)ncnc1CN(C(=O)c1cnccc1)CC2
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)C(=O)c1cccnc1)Cc1sccc1C
• InChI: InChI=1S/C20H21N5OS/c1-14-6-9-27-18(14)12-24(2)19-16-5-8-25(11-17(16)22-13-23-19)20(26)15-4-3-7-21-10-15/h3-4,6-7,9-10,13H,5,8,11-12H2,1-2H3
• InChIKey: HPRBGWZTMXTCDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8065763
• LogD (pH = 7.4): 2.8288767
• Log P: 2.8291662
• 摩尔折射率: 108.123 cm^3
• 极化性: 39.692802 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.29
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4