6-(4-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine

• ChemBase编号: 638263
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1CCN(c2nc(nc(c2)N)N)CC1
• Canonical SMILES: C=CCn1c(CN2CCN(CC2)c2cc(N)nc(n2)N)nc2c1cccc2
• InChI: InChI=1S/C19H24N8/c1-2-7-27-15-6-4-3-5-14(15)22-18(27)13-25-8-10-26(11-9-25)17-12-16(20)23-19(21)24-17/h2-6,12H,1,7-11,13H2,(H4,20,21,23,24)
• InChIKey: WKHPJBILEJLXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[1-(prop-2-en-1-yl)-1H-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• IUPAC传统名: 6-(4-{[1-(prop-2-en-1-yl)-1,3-benzodiazol-2-yl]methyl}piperazin-1-yl)pyrimidine-2,4-diamine
• 别名: 6-{4-[(1-allyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.078802
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.08996855
• LogD (pH = 7.4): 2.0998828
• Log P: 2.2535717
• 摩尔折射率: 110.0843 cm^3
• 极化性: 41.151066 Å^3
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.38
• 极化表面积: 102.12 Å^2
• 可自由旋转的化学键: 5