N-cyclopropyl-3-{5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase编号: 322217
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(c1nc(ncc1)SC)C2
• Canonical SMILES: CSc1nccc(n1)N1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C18H24N6OS/c1-26-18-19-8-7-16(21-18)23-9-2-10-24-15(12-23)11-14(22-24)5-6-17(25)20-13-3-4-13/h7-8,11,13H,2-6,9-10,12H2,1H3,(H,20,25)
• InChIKey: IMHVPAAAGQJZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-[2-(methylsulfanyl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• 别名: N-cyclopropyl-3-{5-[2-(methylthio)-4-pyrimidinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

理论计算性质

JChem

• Acid pKa: 15.149118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.571498
• LogD (pH = 7.4): 1.8532814
• Log P: 1.85854
• 摩尔折射率: 115.8741 cm^3
• 极化性: 39.09553 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.37
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6