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

• ChemBase编号: 823050
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: n1c(nc2c(c1NCc1n[nH]c3c1CCC3)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1n[nH]c2c1CCC2)N(C)C
• InChI: InChI=1S/C18H25N7O/c1-11(26)25-8-7-13-16(10-25)20-18(24(2)3)21-17(13)19-9-15-12-5-4-6-14(12)22-23-15/h4-10H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: XTYRQOGPXVMUOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[4-({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~2~,N~2~-dimethyl-N~4~-(1,4,5,6-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: 15.412153
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.52198344
• LogD (pH = 7.4): 1.0610884
• Log P: 1.0753607
• 摩尔折射率: 103.896 cm^3
• 极化性: 37.088245 Å^3
• 极化表面积: 90.04 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: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.58
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 4