4-methoxy-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 772706
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(N2CCC(c3n(ccn3)C(C)C)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)22-9-6-18-15(22)12-4-7-21(8-5-12)13-10-14(23-3)20-16(17)19-13/h6,9-12H,4-5,7-8H2,1-3H3,(H2,17,19,20)
• InChIKey: YPURYDHTXHUTGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• 别名: 4-[4-(1-isopropyl-1H-imidazol-2-yl)-1-piperidinyl]-6-methoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.355608
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.035858504
• LogD (pH = 7.4): 2.057644
• Log P: 2.310239
• 摩尔折射率: 92.1433 cm^3
• 极化性: 33.602882 Å^3
• 极化表面积: 82.09 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: 1.95
• LOG S: -3.17
• 极化表面积: 82.09 Å^2
• 可自由旋转的化学键: 4