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

• ChemBase编号: 321210
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC1OCCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CCCCO1)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c1-14(26)25-10-8-16-18(13-25)23-20(17-7-2-4-9-21-17)24-19(16)22-12-15-6-3-5-11-27-15/h2,4,7,9,15H,3,5-6,8,10-13H2,1H3,(H,22,23,24)
• InChIKey: MRXKECDEUDCFRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(oxan-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-[(oxan-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-(tetrahydro-2H-pyran-2-ylmethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.00336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9058905
• LogD (pH = 7.4): 1.9073898
• Log P: 1.907409
• 摩尔折射率: 114.5688 cm^3
• 极化性: 39.759457 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: -2.23
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4