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

• ChemBase编号: 744718
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC1(CCC1)CC
• Canonical SMILES: CCC1(CCC1)CNc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c1-3-21(9-6-10-21)14-23-19-16-8-12-26(15(2)27)13-18(16)24-20(25-19)17-7-4-5-11-22-17/h4-5,7,11H,3,6,8-10,12-14H2,1-2H3,(H,23,24,25)
• InChIKey: ZBNDPCPQJKXLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(1-ethylcyclobutyl)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-ethylcyclobutyl)methyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[(1-ethylcyclobutyl)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: 19.438486
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1969607
• LogD (pH = 7.4): 3.1985228
• Log P: 3.1985428
• 摩尔折射率: 117.2552 cm^3
• 极化性: 40.906242 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: 2.54
• LOG S: -4.03
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5