N-(2-phenoxyethyl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase编号: 514076
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCCOc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCOc1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c27-21(16-5-4-9-22-13-16)26-11-8-18-19(14-26)24-15-25-20(18)23-10-12-28-17-6-2-1-3-7-17/h1-7,9,13,15H,8,10-12,14H2,(H,23,24,25)
• InChIKey: CKIPOMLNZAXRIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenoxyethyl)-7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-phenoxyethyl)-7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• 别名: N-(2-phenoxyethyl)-7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.345463
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.659443
• LogD (pH = 7.4): 1.6868169
• Log P: 1.6871742
• 摩尔折射率: 107.8967 cm^3
• 极化性: 39.953815 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6