2-{1-methyl-4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 503763
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc2c1CCNC2)c1ncccc1)N1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)c1nc(nc2c1CCNC2)c1ccccn1
• InChI: InChI=1S/C19H26N6O/c1-24-9-10-25(13-14(24)6-11-26)19-15-5-8-20-12-17(15)22-18(23-19)16-4-2-3-7-21-16/h2-4,7,14,20,26H,5-6,8-13H2,1H3
• InChIKey: MYICWBCGAXAJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-[1-methyl-4-(2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2032802
• LogD (pH = 7.4): 0.2048686
• Log P: 1.3643732
• 摩尔折射率: 113.26 cm^3
• 极化性: 39.610424 Å^3
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.57
• LOG S: -0.29
• 极化表面积: 77.41 Å^2
• 可自由旋转的化学键: 4