3-methyl-1-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 513592
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2c(CN(C(=O)c3cnccc3)CC2)ncn1)N1CC(O)(CCC1)C
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(C1)ncnc2N1CCCC(C1)(C)O
• InChI: InChI=1S/C19H23N5O2/c1-19(26)6-3-8-24(12-19)17-15-5-9-23(11-16(15)21-13-22-17)18(25)14-4-2-7-20-10-14/h2,4,7,10,13,26H,3,5-6,8-9,11-12H2,1H3
• InChIKey: XLEPIKHWPQLNBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 3-methyl-1-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-ol
• 别名: 3-methyl-1-[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.670544
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.712092
• LogD (pH = 7.4): 0.7341434
• Log P: 0.73442954
• 摩尔折射率: 99.721 cm^3
• 极化性: 36.95631 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.21
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 2