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

• ChemBase编号: 586795
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H32N6O/c1-22(2)18(25)20-11-16-10-17-13-23(8-3-9-24(17)21-16)12-14-4-6-15(19)7-5-14/h10,14-15H,3-9,11-13,19H2,1-2H3,(H,20,25)/t14-,15+
• InChIKey: CRJZBGUFHIOFJJ-GASCZTMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.96356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.7672467
• LogD (pH = 7.4): -3.7080858
• Log P: -0.088484965
• 摩尔折射率: 111.2151 cm^3
• 极化性: 38.615047 Å^3
• 极化表面积: 79.42 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: -0.24
• LOG S: -2.85
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4