N-methyl-5-[({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]furan-2-carboxamide

• ChemBase编号: 571987
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(c2c(nc1c1ccccc1)CNCC2)NCc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-21-20(26)17-8-7-14(27-17)11-23-19-15-9-10-22-12-16(15)24-18(25-19)13-5-3-2-4-6-13/h2-8,22H,9-12H2,1H3,(H,21,26)(H,23,24,25)
• InChIKey: SDTBQBMVHABSHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[({2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]furan-2-carboxamide
• 别名: N-methyl-5-{[(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.806441
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.58880925
• LogD (pH = 7.4): 1.1666378
• Log P: 1.966397
• 摩尔折射率: 115.5322 cm^3
• 极化性: 39.16718 Å^3
• 极化表面积: 92.08 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: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.42
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 5