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

• ChemBase编号: 518978
• 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)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)N1CCCC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H32N6O/c1-21-18-6-9-22-20(23-18)25-13-7-17(8-14-25)26-12-4-5-16(15-26)19(27)24-10-2-3-11-24/h6,9,16-17H,2-5,7-8,10-15H2,1H3,(H,21,22,23)
• InChIKey: RNJIGPXCGZMPLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2785766
• LogD (pH = 7.4): -0.9221557
• Log P: 1.2058322
• 摩尔折射率: 110.4398 cm^3
• 极化性: 40.83208 Å^3
• 极化表面积: 64.6 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: 3.03
• LOG S: -4.5
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4