2-(cyclopropylmethyl)-7-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 742420
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)CCc1c(n(nc1C)C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H27N5O2/c1-12-15(13(2)24(3)23-12)6-7-19(26)25-9-8-16-17(11-25)21-18(22-20(16)27)10-14-4-5-14/h14H,4-11H2,1-3H3,(H,21,22,27)
• InChIKey: ZNSOIRDTLIKZIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.187723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50723094
• LogD (pH = 7.4): 0.5035865
• Log P: 0.509835
• 摩尔折射率: 115.2778 cm^3
• 极化性: 38.94186 Å^3
• 极化表面积: 79.59 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: 1.69
• LOG S: -3.34
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5