N-methyl-3-({4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyridin-2-amine

• ChemBase编号: 422736
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(Cc2c(nccc2)NC)CC1
• Canonical SMILES: CNc1ncccc1CN1CCN(CC1)c1nc(C)nc(c1)C(C)C
• InChI: InChI=1S/C19H28N6/c1-14(2)17-12-18(23-15(3)22-17)25-10-8-24(9-11-25)13-16-6-5-7-21-19(16)20-4/h5-7,12,14H,8-11,13H2,1-4H3,(H,20,21)
• InChIKey: RPJSHEMRHPCTAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-({4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)pyridin-2-amine
• IUPAC传统名: 3-{[4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-N-methylpyridin-2-amine
• 别名: 3-{[4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.684142
• LogD (pH = 7.4): 3.0699005
• Log P: 3.2722647
• 摩尔折射率: 104.8948 cm^3
• 极化性: 38.564972 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.81
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 5