N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 482762
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(c(CN2CC(N(CCc3ncccc3)C)CCC2)ccc1)c1ncccn1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cccn1c1ncccn1)CCc1ccccn1
• InChI: InChI=1S/C22H28N6/c1-26(16-10-19-7-2-3-11-23-19)20-8-4-14-27(17-20)18-21-9-5-15-28(21)22-24-12-6-13-25-22/h2-3,5-7,9,11-13,15,20H,4,8,10,14,16-18H2,1H3
• InChIKey: RHEXUNVELNDWKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5827626
• LogD (pH = 7.4): 1.0091276
• Log P: 2.8609324
• 摩尔折射率: 122.7041 cm^3
• 极化性: 43.386066 Å^3
• 极化表面积: 50.08 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.28
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7