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

• ChemBase编号: 653744
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(NCc2n[nH]c(c2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1n[nH]c(c1)C)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H28N6O2/c1-15-12-17(24-23-15)14-22-19-3-2-16(13-21-19)20(27)26-6-4-18(5-7-26)25-8-10-28-11-9-25/h2-3,12-13,18H,4-11,14H2,1H3,(H,21,22)(H,23,24)
• InChIKey: CHMNINFAZJRZAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.484226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7595278
• LogD (pH = 7.4): -0.0647771
• Log P: 0.23879747
• 摩尔折射率: 110.7333 cm^3
• 极化性: 40.760876 Å^3
• 极化表面积: 86.38 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: 2
• Log P: 0.08
• LOG S: -3.38
• 极化表面积: 86.38 Å^2
• 可自由旋转的化学键: 5