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

• ChemBase编号: 652338
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(c2c(nc(n1)C)CN(C(=O)CCc1n[nH]c(c1C)C)CC2)N1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc(nc2N1CCCC1)C)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H28N6O/c1-13-14(2)23-24-17(13)6-7-19(27)26-11-8-16-18(12-26)21-15(3)22-20(16)25-9-4-5-10-25/h4-12H2,1-3H3,(H,23,24)
• InChIKey: YPIIVXWHAWHKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[2-methyl-4-(pyrrolidin-1-yl)-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-[2-methyl-4-(pyrrolidin-1-yl)-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]-2-methyl-4-(1-pyrrolidinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

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): 2.1380992
• LogD (pH = 7.4): 2.311385
• Log P: 2.3141112
• 摩尔折射率: 108.0085 cm^3
• 极化性: 39.538788 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: 1.59
• LOG S: -3.24
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4