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

• ChemBase编号: 326045
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c12c(nc(nc1CN(C(=O)CCc1n[nH]c(c1C)C)CC2)C)N(C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H26N6O/c1-11-12(2)21-22-15(11)6-7-17(25)24-9-8-14-16(10-24)19-13(3)20-18(14)23(4)5/h6-10H2,1-5H3,(H,21,22)
• InChIKey: LNXZGTWPJKOHRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7443098
• LogD (pH = 7.4): 1.9359521
• Log P: 1.9390377
• 摩尔折射率: 100.4675 cm^3
• 极化性: 36.586285 Å^3
• 极化表面积: 78.01 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: 1
• Log P: 1.5
• LOG S: -2.98
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4