3-{4-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-ol

• ChemBase编号: 563137
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12c(N3CCN(CC3)CCCO)ncnc1CN(C(=O)c1cnccc1)CC2
• Canonical SMILES: OCCCN1CCN(CC1)c1ncnc2c1CCN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H26N6O2/c27-12-2-6-24-8-10-25(11-9-24)19-17-4-7-26(14-18(17)22-15-23-19)20(28)16-3-1-5-21-13-16/h1,3,5,13,15,27H,2,4,6-12,14H2
• InChIKey: SPTAMPAEVRBONT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[7-(pyridine-3-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-ol
• IUPAC传统名: 3-{4-[7-(pyridine-3-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-ol
• 别名: 3-{4-[7-(pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9684423
• LogD (pH = 7.4): -0.3839819
• Log P: -0.10463234
• 摩尔折射率: 108.7871 cm^3
• 极化性: 40.32183 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.7
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5