N,N-dimethyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 407972
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c1(ncc(CN2C(CCn3c(ncc3)C)CCCC2)cn1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)CN1CCCCC1CCn1ccnc1C)C
• InChI: InChI=1S/C18H28N6/c1-15-19-8-11-23(15)10-7-17-6-4-5-9-24(17)14-16-12-20-18(21-13-16)22(2)3/h8,11-13,17H,4-7,9-10,14H2,1-3H3
• InChIKey: XEYHEDAXWROQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7398026
• LogD (pH = 7.4): 0.58433557
• Log P: 1.7780467
• 摩尔折射率: 98.6984 cm^3
• 极化性: 36.979435 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: 1.51
• LOG S: -1.88
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6