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

• ChemBase编号: 818510
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CN1CCC(CC1)O)CC2)N(C)C
• Canonical SMILES: OC1CCN(CC1)CC(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C
• InChI: InChI=1S/C18H30N6O2/c1-21(2)17-14-7-10-24(11-15(14)19-18(20-17)22(3)4)16(26)12-23-8-5-13(25)6-9-23/h13,25H,5-12H2,1-4H3
• InChIKey: RZXSGHFVPJKNJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,4-bis(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-hydroxypiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(4-hydroxypiperidin-1-yl)ethanone
• 别名: 1-{2-[2,4-bis(dimethylamino)-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-2-oxoethyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179247
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0323246
• LogD (pH = 7.4): -0.17576692
• Log P: 0.038276307
• 摩尔折射率: 104.5936 cm^3
• 极化性: 38.511093 Å^3
• 极化表面积: 76.04 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: 1
• Log P: 0.84
• LOG S: -2.56
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 4