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

• ChemBase编号: 794754
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC1COCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1COCC1)c1ccncc1
• InChI: InChI=1S/C19H23N5O2/c1-13(25)24-8-4-16-17(11-24)22-18(15-2-6-20-7-3-15)23-19(16)21-10-14-5-9-26-12-14/h2-3,6-7,14H,4-5,8-12H2,1H3,(H,21,22,23)
• InChIKey: NSUCLKVEWHLJSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.258333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.719643
• LogD (pH = 7.4): 0.7505239
• Log P: 0.75093126
• 摩尔折射率: 110.6788 cm^3
• 极化性: 37.911774 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: -0.34
• LOG S: -2.8
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4