N,N,4,5-tetramethyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

• ChemBase编号: 847387
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1c(c(c(nc1N(C)C)C)C)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: CN(c1nc(C)c(c(n1)N1CCCN(CC1)Cc1ccccn1)C)C
• InChI: InChI=1S/C19H28N6/c1-15-16(2)21-19(23(3)4)22-18(15)25-11-7-10-24(12-13-25)14-17-8-5-6-9-20-17/h5-6,8-9H,7,10-14H2,1-4H3
• InChIKey: JOYJTBMXHCDKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4,5-tetramethyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• IUPAC传统名: N,N,4,5-tetramethyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• 别名: N,N,4,5-tetramethyl-6-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.69155425
• LogD (pH = 7.4): 2.1239283
• Log P: 2.6792102
• 摩尔折射率: 104.3207 cm^3
• 极化性: 38.565464 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -1.52
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4