4-{4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 843103
• 分子式: C16H28N6
• 平均质量: 304.43372
• 单一同位素质量: 304.23754493
• SMILES: n1c(N2CCC(N3CC(CC3)N(C)C)CC2)cc(nc1N)C
• Canonical SMILES: CN(C1CCN(C1)C1CCN(CC1)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C16H28N6/c1-12-10-15(19-16(17)18-12)21-7-4-13(5-8-21)22-9-6-14(11-22)20(2)3/h10,13-14H,4-9,11H2,1-3H3,(H2,17,18,19)
• InChIKey: VEZSAMSGQJYOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.9882483
• LogD (pH = 7.4): -2.4341521
• Log P: 0.7271196
• 摩尔折射率: 92.7391 cm^3
• 极化性: 34.42932 Å^3
• 极化表面积: 61.52 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.38
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 3