1-[2-(dimethylamino)-6-(2,2-dimethylpropyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 616469
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)CC(C)(C)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)CC(C)(C)C)N(C)C
• InChI: InChI=1S/C19H33N5O/c1-19(2,3)13-23-9-8-16-15(12-23)17(21-18(20-16)22(4)5)24-10-6-14(25)7-11-24/h14,25H,6-13H2,1-5H3
• InChIKey: ACXLSSZGJIIRIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(2,2-dimethylpropyl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(2,2-dimethylpropyl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(dimethylamino)-6-(2,2-dimethylpropyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1715946
• LogD (pH = 7.4): 2.0048792
• Log P: 2.490539
• 摩尔折射率: 104.9801 cm^3
• 极化性: 39.04173 Å^3
• 极化表面积: 55.73 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: 1
• Log P: 2.72
• LOG S: -3.05
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4