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

• ChemBase编号: 440531
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(N(Cc3ncccc3C)C)ncnc1CN(C(=O)C1CC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N(Cc1ncccc1C)C)C1CC1
• InChI: InChI=1S/C19H23N5O/c1-13-4-3-8-20-16(13)10-23(2)18-15-7-9-24(19(25)14-5-6-14)11-17(15)21-12-22-18/h3-4,8,12,14H,5-7,9-11H2,1-2H3
• InChIKey: AIRVLHJPUMAXNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8487238
• LogD (pH = 7.4): 1.9223813
• Log P: 1.9233786
• 摩尔折射率: 97.4396 cm^3
• 极化性: 36.453915 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 1.2
• LOG S: -1.39
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4