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

• ChemBase编号: 598361
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: n1c(N2CCN(C(=O)C3CN(C(C)C)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H30N6O/c1-13(2)24-6-4-5-15(12-24)17(25)23-9-7-22(8-10-23)16-11-14(3)20-18(19)21-16/h11,13,15H,4-10,12H2,1-3H3,(H2,19,20,21)
• InChIKey: GIBQJDNAQMVGMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-[4-(1-isopropylpiperidine-3-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(1-isopropyl-3-piperidinyl)carbonyl]-1-piperazinyl}-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.01899
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.015978
• LogD (pH = 7.4): -1.6372689
• Log P: 1.2233973
• 摩尔折射率: 101.7633 cm^3
• 极化性: 37.801666 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.81
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3