1-{4-[(oxolan-2-ylmethyl)amino]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase编号: 793858
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC1OCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CCCO1)c1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-13(25)24-9-7-15-17(12-24)22-19(16-6-2-3-8-20-16)23-18(15)21-11-14-5-4-10-26-14/h2-3,6,8,14H,4-5,7,9-12H2,1H3,(H,21,22,23)
• InChIKey: MOZLPWGDDBSSLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(oxolan-2-ylmethyl)amino]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC传统名: 1-{4-[(oxolan-2-ylmethyl)amino]-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-2-pyridin-2-yl-N-(tetrahydrofuran-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.003273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4856509
• LogD (pH = 7.4): 1.4871505
• Log P: 1.4871697
• 摩尔折射率: 109.9678 cm^3
• 极化性: 37.91997 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.12
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4