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

• ChemBase编号: 822654
• 分子式: C19H34N6O
• 平均质量: 362.51286
• 单一同位素质量: 362.27940974
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC(CN1CCCC1)(C)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C19H34N6O/c1-19(2,14-23-7-5-6-8-23)15-24-9-10-25-17(13-24)11-16(21-25)12-20-18(26)22(3)4/h11H,5-10,12-15H2,1-4H3,(H,20,26)
• InChIKey: LXEOQBFGMJTUDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-1-({5-[2-methyl-2-(pyrrolidin-1-ylmethyl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• IUPAC传统名: 3,3-dimethyl-1-({5-[2-methyl-2-(pyrrolidin-1-ylmethyl)propyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)urea
• 别名: N'-{[5-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 15.074037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0651422
• LogD (pH = 7.4): -1.8923216
• Log P: 0.6869492
• 摩尔折射率: 116.4625 cm^3
• 极化性: 40.45527 Å^3
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.3
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 6