5-(1H-imidazol-1-ylmethyl)-N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}pyridin-2-amine

• ChemBase编号: 773504
• 分子式: C19H29N5
• 平均质量: 327.46706
• 单一同位素质量: 327.24229595
• SMILES: N1(CC(CN(c2ncc(Cn3cncc3)cc2)C)CCC1)C(C)C
• Canonical SMILES: CC(N1CCCC(C1)CN(c1ccc(cn1)Cn1cncc1)C)C
• InChI: InChI=1S/C19H29N5/c1-16(2)24-9-4-5-18(14-24)12-22(3)19-7-6-17(11-21-19)13-23-10-8-20-15-23/h6-8,10-11,15-16,18H,4-5,9,12-14H2,1-3H3
• InChIKey: SLLSYBZXBGRZEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-1-ylmethyl)-N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}pyridin-2-amine
• IUPAC传统名: 5-(imidazol-1-ylmethyl)-N-[(1-isopropylpiperidin-3-yl)methyl]-N-methylpyridin-2-amine
• 别名: 5-(1H-imidazol-1-ylmethyl)-N-[(1-isopropyl-3-piperidinyl)methyl]-N-methyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0551467
• LogD (pH = 7.4): 0.38238615
• Log P: 2.5901005
• 摩尔折射率: 100.445 cm^3
• 极化性: 37.95875 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.5
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6