dimethyl[2-(4-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethyl]amine

• ChemBase编号: 570490
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: c1(nc(nc2c1CCNC2)c1ccccc1)N1CCN(CC1)CCN(C)C
• Canonical SMILES: CN(CCN1CCN(CC1)c1nc(nc2c1CCNC2)c1ccccc1)C
• InChI: InChI=1S/C21H30N6/c1-25(2)10-11-26-12-14-27(15-13-26)21-18-8-9-22-16-19(18)23-20(24-21)17-6-4-3-5-7-17/h3-7,22H,8-16H2,1-2H3
• InChIKey: GKNIBXFRHXDBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-(4-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethyl]amine
• IUPAC传统名: dimethyl[2-(4-{2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethyl]amine
• 别名: N,N-dimethyl-2-[4-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1411505
• LogD (pH = 7.4): 0.24054226
• Log P: 2.7700737
• 摩尔折射率: 122.9801 cm^3
• 极化性: 43.27809 Å^3
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.92
• 极化表面积: 47.53 Å^2
• 可自由旋转的化学键: 5