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

• ChemBase编号: 424559
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC1CCOCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CCOCC1)c1ccncc1
• InChI: InChI=1S/C20H25N5O2/c1-14(26)25-9-4-17-18(13-25)23-19(16-2-7-21-8-3-16)24-20(17)22-12-15-5-10-27-11-6-15/h2-3,7-8,15H,4-6,9-13H2,1H3,(H,22,23,24)
• InChIKey: VBODSCLHXMXTSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.410215
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0945225
• LogD (pH = 7.4): 1.125445
• Log P: 1.1258528
• 摩尔折射率: 115.3786 cm^3
• 极化性: 39.751236 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: 0.14
• LOG S: -3.31
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 4