methyl 2-{[2-(4-carbamoylphenyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}acetate

• ChemBase编号: 861425
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)NCC(=O)OC
• Canonical SMILES: COC(=O)CNc1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H19N5O3/c1-25-14(23)9-20-17-12-6-7-19-8-13(12)21-16(22-17)11-4-2-10(3-5-11)15(18)24/h2-5,19H,6-9H2,1H3,(H2,18,24)(H,20,21,22)
• InChIKey: BOYUYYNCHVWROF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993291
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8022234
• LogD (pH = 7.4): -0.04946651
• Log P: 0.683809
• 摩尔折射率: 104.6082 cm^3
• 极化性: 35.32865 Å^3
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.51
• LOG S: -2.56
• 极化表面积: 119.23 Å^2
• 可自由旋转的化学键: 6