N,N-dimethyl-5-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 568815
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: N1(c2c(cncc2)C)CCN(Cc2cnc(N(C)C)cc2)CCC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C19H27N5/c1-16-13-20-8-7-18(16)24-10-4-9-23(11-12-24)15-17-5-6-19(21-14-17)22(2)3/h5-8,13-14H,4,9-12,15H2,1-3H3
• InChIKey: OMKIGVKTIGEGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1776035
• LogD (pH = 7.4): 0.67510855
• Log P: 2.4934201
• 摩尔折射率: 101.4842 cm^3
• 极化性: 37.702526 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 2.24
• LOG S: -2.48
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4