2,2-dimethyl-3-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propan-1-ol

• ChemBase编号: 478690
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2cnccc2)Cc2c(c(ncn2)NCC(CO)(C)C)CC1
• Canonical SMILES: OCC(CNc1ncnc2c1CCN(C2)C(=O)c1cccnc1)(C)C
• InChI: InChI=1S/C18H23N5O2/c1-18(2,11-24)10-20-16-14-5-7-23(9-15(14)21-12-22-16)17(25)13-4-3-6-19-8-13/h3-4,6,8,12,24H,5,7,9-11H2,1-2H3,(H,20,21,22)
• InChIKey: KYZFJUYDIKSMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-{[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propan-1-ol
• IUPAC传统名: 2,2-dimethyl-3-{[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}propan-1-ol
• 别名: 2,2-dimethyl-3-{[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.087977
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.3561465
• LogD (pH = 7.4): 0.38428983
• Log P: 0.3846575
• 摩尔折射率: 97.2615 cm^3
• 极化性: 35.84149 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.27
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 5