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

• ChemBase编号: 514682
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C(n1cccc1)CCC)CC2)N(C)C
• Canonical SMILES: CCCC(C(=O)N1CCc2c(C1)nc(nc2N(C)C)N(C)C)n1cccc1
• InChI: InChI=1S/C20H30N6O/c1-6-9-17(25-11-7-8-12-25)19(27)26-13-10-15-16(14-26)21-20(24(4)5)22-18(15)23(2)3/h7-8,11-12,17H,6,9-10,13-14H2,1-5H3
• InChIKey: FGMQHCMRQJGLQM-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-(1H-pyrrol-1-yl)pentan-1-one
• IUPAC传统名: 1-[2,4-bis(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-(pyrrol-1-yl)pentan-1-one
• 别名: N,N,N',N'-tetramethyl-7-[2-(1H-pyrrol-1-yl)pentanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7958386
• LogD (pH = 7.4): 3.3287313
• Log P: 3.3427086
• 摩尔折射率: 110.2136 cm^3
• 极化性: 40.688637 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.1
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6