2-cyclopropyl-4-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-5-carboxamide

• ChemBase编号: 456240
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CNC(=O)c1c(nc(nc1)C1CC1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cnc(nc1C)C1CC1
• InChI: InChI=1S/C20H28N6O/c1-3-7-25-8-4-9-26-17(13-25)10-16(24-26)11-22-20(27)18-12-21-19(15-5-6-15)23-14(18)2/h10,12,15H,3-9,11,13H2,1-2H3,(H,22,27)
• InChIKey: MBEOADXCOCKQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-methyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-methyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.363476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.704003
• LogD (pH = 7.4): 0.06661575
• Log P: 1.2617167
• 摩尔折射率: 116.8955 cm^3
• 极化性: 39.711998 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: 5
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.76
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6