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

• ChemBase编号: 550068
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: [nH]1c(=O)c2c(nc1NCCN1CCN(Cc3ccccc3)CC1)CNCC2
• Canonical SMILES: O=c1[nH]c(NCCN2CCN(CC2)Cc2ccccc2)nc2c1CCNC2
• InChI: InChI=1S/C20H28N6O/c27-19-17-6-7-21-14-18(17)23-20(24-19)22-8-9-25-10-12-26(13-11-25)15-16-4-2-1-3-5-16/h1-5,21H,6-15H2,(H2,22,23,24,27)
• InChIKey: XLGBYANNSFOZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-3H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-{[2-(4-benzylpiperazin-1-yl)ethyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.159592
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.780964
• LogD (pH = 7.4): -1.2898065
• Log P: 0.11385793
• 摩尔折射率: 108.0253 cm^3
• 极化性: 41.332527 Å^3
• 极化表面积: 72.0 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: 5
• 质子供体: 3
• Log P: 1.32
• LOG S: -3.02
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 6