2-(cyclopropylmethyl)-7-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 533983
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: CCc1cc(N2CCc3c(C2)nc([nH]c3=O)CC2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C19H22N6O/c1-2-13-10-18(25-17(21-13)5-7-20-25)24-8-6-14-15(11-24)22-16(23-19(14)26)9-12-3-4-12/h5,7,10,12H,2-4,6,8-9,11H2,1H3,(H,22,23,26)
• InChIKey: IMVKBCYDGZKLSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(cyclopropylmethyl)-7-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.187743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7371558
• LogD (pH = 7.4): 1.7310677
• Log P: 1.7372847
• 摩尔折射率: 109.7249 cm^3
• 极化性: 36.90603 Å^3
• 极化表面积: 74.89 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: 1.89
• LOG S: -3.37
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4