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

• ChemBase编号: 835378
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1c(nc2c(c1NCCC1=CCCCC1)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCC1=CCCCC1)c1ccccn1
• InChI: InChI=1S/C22H27N5O/c1-16(28)27-14-11-18-20(15-27)25-22(19-9-5-6-12-23-19)26-21(18)24-13-10-17-7-3-2-4-8-17/h5-7,9,12H,2-4,8,10-11,13-15H2,1H3,(H,24,25,26)
• InChIKey: YNPYONDIMWDQSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.582783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1586277
• LogD (pH = 7.4): 3.1601963
• Log P: 3.1602163
• 摩尔折射率: 122.9861 cm^3
• 极化性: 42.509094 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.39
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5