2-[1-(cyclopropylmethyl)-4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 435363
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c1(N2CC(N(CC3CC3)CC2)CCO)nc(nc(c1)C)CCC
• Canonical SMILES: OCCC1CN(CCN1CC1CC1)c1cc(C)nc(n1)CCC
• InChI: InChI=1S/C18H30N4O/c1-3-4-17-19-14(2)11-18(20-17)22-9-8-21(12-15-5-6-15)16(13-22)7-10-23/h11,15-16,23H,3-10,12-13H2,1-2H3
• InChIKey: WNNDRBDOTOKAKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclopropylmethyl)-4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclopropylmethyl)-4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-2-yl]ethanol
• 别名: 2-[1-(cyclopropylmethyl)-4-(6-methyl-2-propylpyrimidin-4-yl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96375465
• LogD (pH = 7.4): 1.6966715
• Log P: 2.6760612
• 摩尔折射率: 94.7282 cm^3
• 极化性: 35.988007 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.51
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7