5-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 463951
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(ncc(CN2C(CCn3cncc3)CCCC2)cn1)N1CCCC1
• Canonical SMILES: C1CCN(C(C1)CCn1cncc1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H28N6/c1-2-10-25(18(5-1)6-11-23-12-7-20-16-23)15-17-13-21-19(22-14-17)24-8-3-4-9-24/h7,12-14,16,18H,1-6,8-11,15H2
• InChIKey: VOIQBDWFFHCCBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-({2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-({2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0155467
• LogD (pH = 7.4): 0.934703
• Log P: 2.0607793
• 摩尔折射率: 101.7987 cm^3
• 极化性: 38.16979 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.87
• LOG S: -2.27
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6