3,3-dimethyl-1-[(5-{[2-(propylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

• ChemBase编号: 628544
• 分子式: C19H30N8O
• 平均质量: 386.4945
• 单一同位素质量: 386.25425762
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H30N8O/c1-4-6-20-18-21-10-15(11-22-18)13-26-7-5-8-27-17(14-26)9-16(24-27)12-23-19(28)25(2)3/h9-11H,4-8,12-14H2,1-3H3,(H,23,28)(H,20,21,22)
• InChIKey: ASUQNZGGLFMHMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-[(5-{[2-(propylamino)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
• IUPAC传统名: 3,3-dimethyl-1-[(5-{[2-(propylamino)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea
• 别名: N,N-dimethyl-N'-[(5-{[2-(propylamino)pyrimidin-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.6067505
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7322853
• LogD (pH = 7.4): -0.15803887
• Log P: 0.122689344
• 摩尔折射率: 122.8324 cm^3
• 极化性: 41.24911 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.36
• LOG S: -3.02
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 7