(1-{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 744172
• 分子式: C16H22N4
• 平均质量: 270.37268
• 单一同位素质量: 270.18444672
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C16H22N4/c1-13-4-5-16(12-19-8-6-14(9-17)11-19)20(13)15-3-2-7-18-10-15/h2-5,7,10,14H,6,8-9,11-12,17H2,1H3
• InChIKey: TYCWIIXKKCRQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.621469
• LogD (pH = 7.4): -2.3284974
• Log P: 1.0468178
• 摩尔折射率: 92.7234 cm^3
• 极化性: 32.5921 Å^3
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -1.04
• 极化表面积: 47.08 Å^2
• 可自由旋转的化学键: 4