4-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 424013
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: n1c(N2CCC(N3CC(C(=O)N4CCCC4)CCC3)CC2)cc(nc1N)C
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H32N6O/c1-15-13-18(23-20(21)22-15)24-11-6-17(7-12-24)26-10-4-5-16(14-26)19(27)25-8-2-3-9-25/h13,16-17H,2-12,14H2,1H3,(H2,21,22,23)
• InChIKey: GFMOCDLXHLLVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-{4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 4-methyl-6-[3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidin-1'-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.169841
• LogD (pH = 7.4): -1.7531233
• Log P: 1.0354983
• 摩尔折射率: 109.5379 cm^3
• 极化性: 40.755184 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: 1.67
• LOG S: -3.34
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3