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

• ChemBase编号: 623139
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1c(nc2c(c1NCCCN(CC)CC)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: CCN(CCCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1)CC
• InChI: InChI=1S/C21H30N6O/c1-4-26(5-2)13-6-10-23-21-18-9-14-27(16(3)28)15-19(18)24-20(25-21)17-7-11-22-12-8-17/h7-8,11-12H,4-6,9-10,13-15H2,1-3H3,(H,23,24,25)
• InChIKey: OHLOQODGSOBPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(diethylamino)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-(diethylamino)propyl]amino}-2-(pyridin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: N'-[7-acetyl-2-(4-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-N,N-diethyl-1,3-propanediamine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 19.048973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0518064
• LogD (pH = 7.4): -0.95039934
• Log P: 1.5568297
• 摩尔折射率: 124.4668 cm^3
• 极化性: 43.154625 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.9
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 8