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

• ChemBase编号: 332991
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)C2CC2)Cc2c(c(ncn2)NCc2c(c(c(cn2)C)O)C)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2NCc1ncc(c(c1C)O)C)C1CC1
• InChI: InChI=1S/C19H23N5O2/c1-11-7-20-15(12(2)17(11)25)8-21-18-14-5-6-24(19(26)13-3-4-13)9-16(14)22-10-23-18/h7,10,13H,3-6,8-9H2,1-2H3,(H,20,25)(H,21,22,23)
• InChIKey: QEVLKCFLAFJNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({7-cyclopropanecarbonyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]-3,5-dimethylpyridin-4-ol
• IUPAC传统名: 2-[({7-cyclopropanecarbonyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl}amino)methyl]-3,5-dimethylpyridin-4-ol
• 别名: 2-({[7-(cyclopropylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}methyl)-3,5-dimethylpyridin-4-ol

理论计算性质

JChem

• Acid pKa: 10.792711
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4761658
• LogD (pH = 7.4): 1.4975119
• Log P: 1.4979689
• 摩尔折射率: 100.2269 cm^3
• 极化性: 37.000603 Å^3
• 极化表面积: 91.24 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: 5
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.44
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4