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

• ChemBase编号: 643313
• 分子式: C17H30N6O
• 平均质量: 334.4597
• 单一同位素质量: 334.24810961
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)C[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C17H30N6O/c1-21(2)17(24)19-10-15-9-16-12-22(7-8-23(16)20-15)11-13-3-5-14(18)6-4-13/h9,13-14H,3-8,10-12,18H2,1-2H3,(H,19,24)/t13-,14+
• InChIKey: HICYPVNWQMSVDZ-OKILXGFUSA-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-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea
• IUPAC传统名: 3,3-dimethyl-1-[(5-{[(1s,4s)-4-aminocyclohexyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]urea
• 别名: N'-({5-[(cis-4-aminocyclohexyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.90871
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.427182
• LogD (pH = 7.4): -3.417702
• Log P: -0.14844471
• 摩尔折射率: 106.3497 cm^3
• 极化性: 36.775307 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: -0.63
• LOG S: -2.41
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 4