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

• ChemBase编号: 357716
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(n2c(nc(c1)C)ccn2)N1Cc2c(c(=O)[nH]c(n2)CC2CC2)CC1
• Canonical SMILES: Cc1cc(N2CCc3c(C2)nc([nH]c3=O)CC2CC2)n2c(n1)ccn2
• InChI: InChI=1S/C18H20N6O/c1-11-8-17(24-16(20-11)4-6-19-24)23-7-5-13-14(10-23)21-15(22-18(13)25)9-12-2-3-12/h4,6,8,12H,2-3,5,7,9-10H2,1H3,(H,21,22,25)
• InChIKey: GGUVGRFZOFUOIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-7-{5-methylpyrazolo[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-methylpyrazolo[1,5-a]pyrimidin-7-yl}-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(cyclopropylmethyl)-7-(5-methylpyrazolo[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): 1.0366186
• LogD (pH = 7.4): 1.0305318
• Log P: 1.0367489
• 摩尔折射率: 105.098 cm^3
• 极化性: 35.06974 Å^3
• 极化表面积: 74.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.81
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3