4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-6-methoxypyrimidin-2-amine

• ChemBase编号: 693195
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1c(N2CCC(c3n(ccn3)CCCN(C)C)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC(CC1)c1nccn1CCCN(C)C
• InChI: InChI=1S/C18H29N7O/c1-23(2)8-4-9-25-12-7-20-17(25)14-5-10-24(11-6-14)15-13-16(26-3)22-18(19)21-15/h7,12-14H,4-6,8-11H2,1-3H3,(H2,19,21,22)
• InChIKey: XXCWKWJQAVUJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-6-methoxypyrimidin-2-amine
• 别名: 4-(4-{1-[3-(dimethylamino)propyl]-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.079964
• LogD (pH = 7.4): -0.8838166
• Log P: 1.6154604
• 摩尔折射率: 105.8604 cm^3
• 极化性: 38.80697 Å^3
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.05
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 7