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

• ChemBase编号: 573096
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)CCN(CC)CC)CC2)N(C)C
• Canonical SMILES: CCN(CCC(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)CC
• InChI: InChI=1S/C18H32N6O/c1-7-23(8-2)11-10-16(25)24-12-9-14-15(13-24)19-18(22(5)6)20-17(14)21(3)4/h7-13H2,1-6H3
• InChIKey: LGFJGWVSRZGRHC-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]-3-(diethylamino)propan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-3-(diethylamino)propan-1-one
• 别名: 7-[3-(diethylamino)propanoyl]-N,N,N',N'-tetramethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.2986665
• LogD (pH = 7.4): -0.62130326
• Log P: 1.6708454
• 摩尔折射率: 105.0659 cm^3
• 极化性: 38.597706 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.96
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7