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

• ChemBase编号: 787938
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC1CCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCC1)c1ccccn1
• InChI: InChI=1S/C18H21N5O/c1-12(24)23-10-8-14-16(11-23)21-18(15-7-2-3-9-19-15)22-17(14)20-13-5-4-6-13/h2-3,7,9,13H,4-6,8,10-11H2,1H3,(H,20,21,22)
• InChIKey: IPZQPLQKTRBOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(cyclobutylamino)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-(cyclobutylamino)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N-cyclobutyl-2-(2-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.928541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0249684
• LogD (pH = 7.4): 2.0264559
• Log P: 2.0264747
• 摩尔折射率: 103.5253 cm^3
• 极化性: 35.38036 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.36
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 3