N-[(1-methylpyrrolidin-3-yl)methyl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 847979
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCC2CN(CC2)C)cc1
• Canonical SMILES: CN1CCC(C1)CNc1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c1-24-7-4-17(16-24)14-22-20-3-2-18(15-23-20)21(27)26-8-5-19(6-9-26)25-10-12-28-13-11-25/h2-3,15,17,19H,4-14,16H2,1H3,(H,22,23)
• InChIKey: KLCJSKRDCXVFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.190071
• LogD (pH = 7.4): -1.9778788
• Log P: 0.013502085
• 摩尔折射率: 113.3751 cm^3
• 极化性: 42.58843 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.55
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5