5,7-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 515116
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c12n(nc(c1)CNc1c3c(nc(cc3C)C)ncn1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1ncnc2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C21H29N7/c1-14(2)11-27-6-5-7-28-18(12-27)9-17(26-28)10-22-20-19-15(3)8-16(4)25-21(19)24-13-23-20/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,22,23,24,25)
• InChIKey: GLDSHRPMIZLZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,7-dimethyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrido[2,3-d]pyrimidin-4-amine
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.301641
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40258536
• LogD (pH = 7.4): 1.3608003
• Log P: 2.4723628
• 摩尔折射率: 126.411 cm^3
• 极化性: 42.8389 Å^3
• 极化表面积: 71.76 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: 1
• Log P: 1.94
• LOG S: -2.62
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5