4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 492174
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1c(N2CCC(CC2)NCCCn2nc(cc2C)C)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCC(CC1)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C18H29N7/c1-13-12-17(22-18(19)21-13)24-9-5-16(6-10-24)20-7-4-8-25-15(3)11-14(2)23-25/h11-12,16,20H,4-10H2,1-3H3,(H2,19,21,22)
• InChIKey: QQCYQHYVJFZICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}piperidin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}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: 2
• LogD (pH = 5.5): -4.080756
• LogD (pH = 7.4): -2.523431
• Log P: 0.9976974
• 摩尔折射率: 114.4577 cm^3
• 极化性: 37.954487 Å^3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.25
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 6