N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-(pyridin-2-yl)pyrimidin-2-amine

• ChemBase编号: 761744
• 分子式: C22H25N5
• 平均质量: 359.4674
• 单一同位素质量: 359.21099583
• SMILES: n1c(nccc1c1ncccc1)NCC1CN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(C1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C22H25N5/c1-17-6-2-3-7-19(17)16-27-13-10-18(15-27)14-25-22-24-12-9-21(26-22)20-8-4-5-11-23-20/h2-9,11-12,18H,10,13-16H2,1H3,(H,24,25,26)
• InChIKey: DWJGUKBHJGRGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]pyrrolidin-3-yl}methyl)-4-(pyridin-2-yl)pyrimidin-2-amine
• 别名: N-{[1-(2-methylbenzyl)-3-pyrrolidinyl]methyl}-4-(2-pyridinyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.43508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41989222
• LogD (pH = 7.4): 1.8891299
• Log P: 3.7248425
• 摩尔折射率: 110.3205 cm^3
• 极化性: 43.006348 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.95
• LOG S: -4.02
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6