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

• ChemBase编号: 608687
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(nc([nH]c1=O)CC1CC1)CN(Cc1nn3c(c1)CNCCC3)CC2
• Canonical SMILES: O=c1[nH]c(CC2CC2)nc2c1CCN(C2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H26N6O/c26-19-16-4-7-24(12-17(16)21-18(22-19)8-13-2-3-13)11-14-9-15-10-20-5-1-6-25(15)23-14/h9,13,20H,1-8,10-12H2,(H,21,22,26)
• InChIKey: KMSBVRKVWMAOJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.295685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.32499
• LogD (pH = 7.4): -1.413105
• Log P: -0.4875501
• 摩尔折射率: 112.0548 cm^3
• 极化性: 38.352264 Å^3
• 极化表面积: 74.55 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: 5
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.26
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 4