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

• ChemBase编号: 520494
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCCOc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCCOc1ccccc1)C1CC1
• InChI: InChI=1S/C19H22N4O2/c24-19(14-6-7-14)23-10-8-16-17(12-23)21-13-22-18(16)20-9-11-25-15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,20,21,22)
• InChIKey: NDVKMGZIORFFIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.345516
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8076345
• LogD (pH = 7.4): 1.8301733
• Log P: 1.8304684
• 摩尔折射率: 96.7823 cm^3
• 极化性: 36.270226 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.4
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6