1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 845824
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c12c(C(=O)N3CCCC3)nc(nc1CCN(C2)C(=O)Cc1cscc1)NC
• Canonical SMILES: CNc1nc2CCN(Cc2c(n1)C(=O)N1CCCC1)C(=O)Cc1ccsc1
• InChI: InChI=1S/C19H23N5O2S/c1-20-19-21-15-4-8-24(16(25)10-13-5-9-27-12-13)11-14(15)17(22-19)18(26)23-6-2-3-7-23/h5,9,12H,2-4,6-8,10-11H2,1H3,(H,20,21,22)
• InChIKey: LNZUGVYHFDWVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[2-(methylamino)-4-(pyrrolidine-1-carbonyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-2-(thiophen-3-yl)ethanone
• 别名: N-methyl-4-(1-pyrrolidinylcarbonyl)-6-(3-thienylacetyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.846167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1437043
• LogD (pH = 7.4): 1.1437243
• Log P: 1.1437247
• 摩尔折射率: 106.2763 cm^3
• 极化性: 38.98188 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.32
• LOG S: -3.05
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4