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

• ChemBase编号: 466881
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(C(=O)CCc1nn3c(c1)CNCC3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)CC1CC1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H26N6O2/c27-19(4-3-14-10-15-11-21-6-8-26(15)24-14)25-7-5-16-17(12-25)22-18(23-20(16)28)9-13-1-2-13/h10,13,21H,1-9,11-12H2,(H,22,23,28)
• InChIKey: MTFLMSPGDDVSNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1999235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7518299
• LogD (pH = 7.4): -1.0840727
• Log P: -0.8213977
• 摩尔折射率: 116.2693 cm^3
• 极化性: 39.902935 Å^3
• 极化表面积: 91.62 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: 5
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.22
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5