1-(4-{[2-(diethylamino)-2-(furan-2-yl)ethyl]amino}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one

• ChemBase编号: 770402
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c12c(nc(nc1CN(C(=O)C)CC2)C)NCC(c1occc1)N(CC)CC
• Canonical SMILES: CCN(C(c1ccco1)CNc1nc(C)nc2c1CCN(C2)C(=O)C)CC
• InChI: InChI=1S/C20H29N5O2/c1-5-24(6-2)18(19-8-7-11-27-19)12-21-20-16-9-10-25(15(4)26)13-17(16)22-14(3)23-20/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3,(H,21,22,23)
• InChIKey: GFFMDTRTTBPCJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(diethylamino)-2-(furan-2-yl)ethyl]amino}-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(diethylamino)-2-(furan-2-yl)ethyl]amino}-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: N~2~-(7-acetyl-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)-N~1~,N~1~-diethyl-1-(2-furyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 18.850845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.398997
• LogD (pH = 7.4): 0.5628236
• Log P: 1.7163491
• 摩尔折射率: 107.6453 cm^3
• 极化性: 40.16002 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.79
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 7