N,N-dimethyl-5-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]pyridin-2-amine

• ChemBase编号: 837583
• 分子式: C14H21N3
• 平均质量: 231.33664
• 单一同位素质量: 231.17354769
• SMILES: n1c(N(C)C)ccc(CN2CC=C(CC2)C)c1
• Canonical SMILES: CC1=CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C14H21N3/c1-12-6-8-17(9-7-12)11-13-4-5-14(15-10-13)16(2)3/h4-6,10H,7-9,11H2,1-3H3
• InChIKey: PMQISOQSLJLZEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridin-2-amine
• 别名: N,N-dimethyl-5-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]pyridin-2-amine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.34
• LOG S: -1.88
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2

JChem

• LogD (pH = 5.5): -0.3930932
• LogD (pH = 7.4): 1.3939809
• Log P: 2.2871847
• 摩尔折射率: 74.5725 cm^3
• 极化性: 27.719738 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0