2-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)imidazo[1,2-a]pyrimidine-3-carboxamide

• ChemBase编号: 530402
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(n2c(nc1C)nccc2)C(=O)NCc1nn2c(c1)CN(CCC2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C19H25N7O/c1-3-7-24-8-5-10-26-16(13-24)11-15(23-26)12-21-18(27)17-14(2)22-19-20-6-4-9-25(17)19/h4,6,9,11H,3,5,7-8,10,12-13H2,1-2H3,(H,21,27)
• InChIKey: JJUGHHPJYWPOIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• IUPAC传统名: 2-methyl-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)imidazo[1,2-a]pyrimidine-3-carboxamide
• 别名: 2-methyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]imidazo[1,2-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.603269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.13624
• LogD (pH = 7.4): -1.3985962
• Log P: -0.20404935
• 摩尔折射率: 116.8167 cm^3
• 极化性: 38.875057 Å^3
• 极化表面积: 80.35 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: 0.99
• LOG S: -2.73
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 5