N4-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 629858
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12n(nc(c1)CNc1nc(nc(c1)C)N)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNc1cc(C)nc(n1)N)C1CCC1
• InChI: InChI=1S/C18H25N7O/c1-12-8-16(22-18(19)21-12)20-10-14-9-15-11-24(6-3-7-25(15)23-14)17(26)13-4-2-5-13/h8-9,13H,2-7,10-11H2,1H3,(H3,19,20,21,22)
• InChIKey: SQRWJOWZBWXORE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.013746
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3214674
• LogD (pH = 7.4): -0.2242409
• Log P: 0.53309834
• 摩尔折射率: 113.0493 cm^3
• 极化性: 37.16799 Å^3
• 极化表面积: 101.96 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.65
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 4