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

• ChemBase编号: 862975
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H28N6O/c1-3-26-11-6-7-16(26)13-23-20-17-9-12-27(15(2)28)14-19(17)24-21(25-20)18-8-4-5-10-22-18/h4-5,8,10,16H,3,6-7,9,11-14H2,1-2H3,(H,23,24,25)
• InChIKey: XBTGOTSWCRZNSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.72497
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2877208
• LogD (pH = 7.4): 0.38336027
• Log P: 1.9568871
• 摩尔折射率: 121.692 cm^3
• 极化性: 42.43277 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.67
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5