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

• ChemBase编号: 721037
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC(CCn1nccc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)CCn1cccn1
• InChI: InChI=1S/C21H25N7O/c1-15(7-13-28-11-5-10-23-28)24-20-17-8-12-27(16(2)29)14-19(17)25-21(26-20)18-6-3-4-9-22-18/h3-6,9-11,15H,7-8,12-14H2,1-2H3,(H,24,25,26)
• InChIKey: UJUOMXALYPTXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(1H-pyrazol-1-yl)butan-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-{[4-(pyrazol-1-yl)butan-2-yl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[1-methyl-3-(1H-pyrazol-1-yl)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: 19.022806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7898076
• LogD (pH = 7.4): 1.7914352
• Log P: 1.7914561
• 摩尔折射率: 133.9897 cm^3
• 极化性: 42.43384 Å^3
• 极化表面积: 88.83 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: 0.75
• LOG S: -2.7
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6