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

• ChemBase编号: 463216
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c12c(nc(nc1NCCC(N1CCN(CC1)C)C)C)CN(C(=O)C)CC2
• Canonical SMILES: CN1CCN(CC1)C(CCNc1nc(C)nc2c1CCN(C2)C(=O)C)C
• InChI: InChI=1S/C19H32N6O/c1-14(24-11-9-23(4)10-12-24)5-7-20-19-17-6-8-25(16(3)26)13-18(17)21-15(2)22-19/h14H,5-13H2,1-4H3,(H,20,21,22)
• InChIKey: FNGDLYIEHCJPCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.351051
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7177985
• LogD (pH = 7.4): -0.7638917
• Log P: 0.48552537
• 摩尔折射率: 106.8087 cm^3
• 极化性: 40.020844 Å^3
• 极化表面积: 64.6 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: 0.08
• LOG S: -3.21
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5