2-{[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 457314
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: [nH]1c(=O)c2c(nc1NCCC(c1occc1)c1ccc(cc1)F)CNCC2
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNc1nc2CNCCc2c(=O)[nH]1
• InChI: InChI=1S/C20H21FN4O2/c21-14-5-3-13(4-6-14)15(18-2-1-11-27-18)8-10-23-20-24-17-12-22-9-7-16(17)19(26)25-20/h1-6,11,15,22H,7-10,12H2,(H2,23,24,25,26)
• InChIKey: OTTYTVQKRVGZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[3-(4-fluorophenyl)-3-(2-furyl)propyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.911737
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.73364305
• LogD (pH = 7.4): 0.9765419
• Log P: 1.4848223
• 摩尔折射率: 100.64 cm^3
• 极化性: 37.706245 Å^3
• 极化表面积: 78.66 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: 4
• 质子供体: 3
• Log P: 2.06
• LOG S: -3.64
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 6