1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one

• ChemBase编号: 586959
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1c(c2c(nc1N(C)C)CCN(C2)C(=O)CC(C)(C)C)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1nc(nc2c1CN(CC2)C(=O)CC(C)(C)C)N(C)C
• InChI: InChI=1S/C20H33N5O2/c1-20(2,3)12-17(27)25-11-8-16-15(13-25)18(22-19(21-16)23(4)5)24-9-6-14(26)7-10-24/h14,26H,6-13H2,1-5H3
• InChIKey: IONHDPMEQLJGCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-5H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl]-3,3-dimethylbutan-1-one
• 别名: 1-[2-(dimethylamino)-6-(3,3-dimethylbutanoyl)-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): 1.1245115
• LogD (pH = 7.4): 1.8047074
• Log P: 1.8273001
• 摩尔折射率: 109.3606 cm^3
• 极化性: 40.65552 Å^3
• 极化表面积: 72.8 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: 2.26
• LOG S: -3.87
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4