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

• ChemBase编号: 408669
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC(COC)CC
• Canonical SMILES: COCC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)CC
• InChI: InChI=1S/C19H25N5O2/c1-4-14(12-26-3)21-18-15-8-10-24(13(2)25)11-17(15)22-19(23-18)16-7-5-6-9-20-16/h5-7,9,14H,4,8,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: PKTJPHNCRYASKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methoxybutan-2-yl)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-[(1-methoxybutan-2-yl)amino]-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• 别名: 7-acetyl-N-[1-(methoxymethyl)propyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.397232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9536502
• LogD (pH = 7.4): 1.9550712
• Log P: 1.9550893
• 摩尔折射率: 111.6994 cm^3
• 极化性: 38.645344 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.2
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6