1-[(5-{[4-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,3-dimethylurea

• ChemBase编号: 550010
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H30N6O/c1-24(2)20(27)22-13-18-12-19-15-25(10-3-11-26(19)23-18)14-17-6-4-16(5-7-17)8-9-21/h4-7,12H,3,8-11,13-15,21H2,1-2H3,(H,22,27)
• InChIKey: KXGXYIDMAULXKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[4-(2-aminoethyl)phenyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,3-dimethylurea
• IUPAC传统名: 1-[(5-{[4-(2-aminoethyl)phenyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3,3-dimethylurea
• 别名: N'-({5-[4-(2-aminoethyl)benzyl]-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: 14.951341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.626723
• LogD (pH = 7.4): -2.2597108
• Log P: 0.42973486
• 摩尔折射率: 119.9841 cm^3
• 极化性: 41.487732 Å^3
• 极化表面积: 79.42 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: 2
• Log P: -0.19
• LOG S: -3.05
• 极化表面积: 79.42 Å^2
• 可自由旋转的化学键: 6