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

• ChemBase编号: 584500
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(c2c(nc1c1ccncc1)CN(C(=O)C)CC2)NCC1(CCC1)CC
• Canonical SMILES: CCC1(CCC1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C21H27N5O/c1-3-21(8-4-9-21)14-23-20-17-7-12-26(15(2)27)13-18(17)24-19(25-20)16-5-10-22-11-6-16/h5-6,10-11H,3-4,7-9,12-14H2,1-2H3,(H,23,24,25)
• InChIKey: UQBPNWURZRIILY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.710585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7802415
• LogD (pH = 7.4): 2.8110237
• Log P: 2.8114297
• 摩尔折射率: 117.6272 cm^3
• 极化性: 40.897858 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: 2.36
• LOG S: -3.88
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5