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

• ChemBase编号: 342660
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(c2c(nc1N(C)C)CN(C(=O)C)CC2)N(CC1N=NC2=C1CCC2)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2N(CC1N=NC2=C1CCC2)C)N(C)C
• InChI: InChI=1S/C19H27N7O/c1-12(27)26-9-8-14-16(11-26)20-19(24(2)3)21-18(14)25(4)10-17-13-6-5-7-15(13)22-23-17/h17H,5-11H2,1-4H3
• InChIKey: YCZNKSNPIMMMAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.873091
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.90356547
• LogD (pH = 7.4): 1.403544
• Log P: 1.4160162
• 摩尔折射率: 107.6369 cm^3
• 极化性: 38.931828 Å^3
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.56
• 极化表面积: 77.29 Å^2
• 可自由旋转的化学键: 4