1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 781358
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(nc(nc1CN(C(=O)CCCc1c[nH]nc1)CC2)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N(C)C)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H24N6O/c1-12-20-15-11-23(8-7-14(15)17(21-12)22(2)3)16(24)6-4-5-13-9-18-19-10-13/h9-10H,4-8,11H2,1-3H3,(H,18,19)
• InChIKey: LVHXANCBPMJFBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: N,N,2-trimethyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5786992
• LogD (pH = 7.4): 1.7702094
• Log P: 1.7732933
• 摩尔折射率: 95.3014 cm^3
• 极化性: 34.902264 Å^3
• 极化表面积: 78.01 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.43
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5