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

• ChemBase编号: 738673
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c(nc2c(c1NCCCOC(C)C)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: CC(OCCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)27-12-4-8-22-20-17-7-11-25(15(3)26)13-18(17)23-19(24-20)16-5-9-21-10-6-16/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,22,23,24)
• InChIKey: NGNXSQWFFUDYGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.478285
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4661645
• LogD (pH = 7.4): 1.4971974
• Log P: 1.4976068
• 摩尔折射率: 117.1614 cm^3
• 极化性: 40.477524 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.53
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7