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

• ChemBase编号: 654497
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(nc2c(c1NCC1OCCCC1)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CCCCO1)c1cccnc1
• InChI: InChI=1S/C20H25N5O2/c1-14(26)25-9-7-17-18(13-25)23-19(15-5-4-8-21-11-15)24-20(17)22-12-16-6-2-3-10-27-16/h4-5,8,11,16H,2-3,6-7,9-10,12-13H2,1H3,(H,22,23,24)
• InChIKey: CDRZCEYPLZRKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(oxan-2-ylmethyl)amino]-2-(pyridin-3-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-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-2-(3-pyridinyl)-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: 18.200716
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4969717
• LogD (pH = 7.4): 1.5199949
• Log P: 1.5202959
• 摩尔折射率: 114.9408 cm^3
• 极化性: 39.752903 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