1-(3,4-dichlorophenyl)-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine

• ChemBase编号: 726951
• 分子式: C17H19Cl2N5
• 平均质量: 364.27226
• 单一同位素质量: 363.10175099
• SMILES: c1(c2c(ncn1)CNCC2)N1CCN(c2cc(c(cc2)Cl)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1Cl)N1CCN(CC1)c1ncnc2c1CCNC2
• InChI: InChI=1S/C17H19Cl2N5/c18-14-2-1-12(9-15(14)19)23-5-7-24(8-6-23)17-13-3-4-20-10-16(13)21-11-22-17/h1-2,9,11,20H,3-8,10H2
• InChIKey: GQRQFCVSJUNPOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dichlorophenyl)-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(3,4-dichlorophenyl)-4-{5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0964556
• LogD (pH = 7.4): 2.8118026
• Log P: 3.3782752
• 摩尔折射率: 99.658 cm^3
• 极化性: 37.06485 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.85
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 2