4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 453720
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1c(cc(nc1N)OC(C)C)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: CC(Oc1nc(N)nc(c1)N1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C18H26N6O/c1-13(2)25-17-11-16(21-18(19)22-17)24-8-4-7-23(9-10-24)15-5-6-20-12-14(15)3/h5-6,11-13H,4,7-10H2,1-3H3,(H2,19,21,22)
• InChIKey: SCFHPJKSIMBYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-isopropoxy-6-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• 别名: 4-isopropoxy-6-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.344765
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.6535484
• LogD (pH = 7.4): 1.8778727
• Log P: 2.9062147
• 摩尔折射率: 102.3532 cm^3
• 极化性: 37.096977 Å^3
• 极化表面积: 80.4 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: 1
• Log P: 3.17
• LOG S: -4.4
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 4