1-[2-(dimethylamino)-4-[(thiophen-3-ylmethyl)amino]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 693868
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1c(nc2c(c1NCc1cscc1)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1cscc1)N(C)C
• InChI: InChI=1S/C16H21N5OS/c1-11(22)21-6-4-13-14(9-21)18-16(20(2)3)19-15(13)17-8-12-5-7-23-10-12/h5,7,10H,4,6,8-9H2,1-3H3,(H,17,18,19)
• InChIKey: ATEWIKBRBOURRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.556276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1348984
• LogD (pH = 7.4): 1.6836193
• Log P: 1.6983676
• 摩尔折射率: 94.9239 cm^3
• 极化性: 34.28968 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.79
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4