N,N-dimethyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine

• ChemBase编号: 428273
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(cc(ncn1)N(C)C)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCN(CC1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C17H24N6/c1-14-12-18-6-5-15(14)22-7-4-8-23(10-9-22)17-11-16(21(2)3)19-13-20-17/h5-6,11-13H,4,7-10H2,1-3H3
• InChIKey: VANQLFLDTYZHHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine
• 别名: N,N-dimethyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.20357314
• LogD (pH = 7.4): 1.4916202
• Log P: 2.5486867
• 摩尔折射率: 96.5048 cm^3
• 极化性: 34.565983 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.0
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 3