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

• ChemBase编号: 447544
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: n1(C(C(=O)N2Cc3c(c(=O)[nH]c(n3)N)CC2)C)nc(cc1C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)N1CCc2c(C1)nc([nH]c2=O)N
• InChI: InChI=1S/C15H20N6O2/c1-8-6-9(2)21(19-8)10(3)14(23)20-5-4-11-12(7-20)17-15(16)18-13(11)22/h6,10H,4-5,7H2,1-3H3,(H3,16,17,18,22)
• InChIKey: JGGMIIBSHYUPBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7869722
• LogD (pH = 7.4): -0.77867776
• Log P: -0.770511
• 摩尔折射率: 96.7722 cm^3
• 极化性: 31.722862 Å^3
• 极化表面积: 105.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.25
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 2