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

• ChemBase编号: 566264
• 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)c1ccncc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCC1=CCCCC1)c1ccncc1
• InChI: InChI=1S/C22H27N5O/c1-16(28)27-14-10-19-20(15-27)25-21(18-8-11-23-12-9-18)26-22(19)24-13-7-17-5-3-2-4-6-17/h5,8-9,11-12H,2-4,6-7,10,13-15H2,1H3,(H,24,25,26)
• InChIKey: KJFRPORZQNVFCQ-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-4-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-4-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-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.357594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7417972
• LogD (pH = 7.4): 2.7726958
• Log P: 2.7731032
• 摩尔折射率: 123.3581 cm^3
• 极化性: 42.500675 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: 2.68
• LOG S: -4.24
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5