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

• ChemBase编号: 653525
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(CCCn1nccc1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(CCCn1cccn1)C)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-14(26)24-12-7-15-16(13-24)20-18(22(2)3)21-17(15)23(4)9-6-11-25-10-5-8-19-25/h5,8,10H,6-7,9,11-13H2,1-4H3
• InChIKey: FMYALBIJOQTUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-{methyl[3-(1H-pyrazol-1-yl)propyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{methyl[3-(pyrazol-1-yl)propyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~,N~4~-trimethyl-N~4~-[3-(1H-pyrazol-1-yl)propyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5904354
• LogD (pH = 7.4): 1.105134
• Log P: 1.118259
• 摩尔折射率: 115.2981 cm^3
• 极化性: 37.886604 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.22
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6