5-{2-[(2-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-4-propylpyrimidine

• ChemBase编号: 419674
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c12n(nc(c1)CN1C(C)CCCC1)CCCN(C(=O)c1c(ncnc1)CCC)C2
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCn2c(C1)cc(n2)CN1CCCCC1C
• InChI: InChI=1S/C22H32N6O/c1-3-7-21-20(13-23-16-24-21)22(29)27-10-6-11-28-19(15-27)12-18(25-28)14-26-9-5-4-8-17(26)2/h12-13,16-17H,3-11,14-15H2,1-2H3
• InChIKey: ZJOBYSVNOXVNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-methylpiperidin-1-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-4-propylpyrimidine
• IUPAC传统名: 5-{2-[(2-methylpiperidin-1-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-4-propylpyrimidine
• 别名: 2-[(2-methyl-1-piperidinyl)methyl]-5-[(4-propyl-5-pyrimidinyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.28955588
• LogD (pH = 7.4): 1.4106495
• Log P: 1.8747815
• 摩尔折射率: 126.2847 cm^3
• 极化性: 43.545986 Å^3
• 极化表面积: 67.15 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: 0
• Log P: 0.9
• LOG S: -2.86
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5