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

• ChemBase编号: 383073
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C22H23N5O/c1-15-6-5-7-17(12-15)13-24-21-18-9-11-27(16(2)28)14-20(18)25-22(26-21)19-8-3-4-10-23-19/h3-8,10,12H,9,11,13-14H2,1-2H3,(H,24,25,26)
• InChIKey: ZGJYXGXRIFLZOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 17.994349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3946314
• LogD (pH = 7.4): 3.396081
• Log P: 3.3960996
• 摩尔折射率: 121.3669 cm^3
• 极化性: 41.946968 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.63
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4