1-(4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 425709
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: n1c(nc2c(c1NCCc1nc(c(s1)C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2sc(c(n2)C)C)c2c(n1)CN(CC2)C(=O)C)C
• InChI: InChI=1S/C18H26N6OS/c1-11-12(2)26-16(20-11)6-8-19-17-14-7-9-24(13(3)25)10-15(14)21-18(22-17)23(4)5/h6-10H2,1-5H3,(H,19,21,22)
• InChIKey: AJLFNUFXDVJSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(dimethyl-1,3-thiazol-2-yl)ethyl]amino}-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N~4~-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.582348
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0680959
• LogD (pH = 7.4): 1.6480538
• Log P: 1.6641285
• 摩尔折射率: 106.7007 cm^3
• 极化性: 38.70826 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 3.15
• LOG S: -4.62
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5