N,N-dimethyl-1-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)pyrrolidin-3-amine

• ChemBase编号: 422686
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(c2ncc(C(=O)N3CCC(CC3)CCn3nccc3)cc2)CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)CCn1cccn1)C
• InChI: InChI=1S/C22H32N6O/c1-25(2)20-9-14-27(17-20)21-5-4-19(16-23-21)22(29)26-12-6-18(7-13-26)8-15-28-11-3-10-24-28/h3-5,10-11,16,18,20H,6-9,12-15,17H2,1-2H3
• InChIKey: IPDYGTGDUCNTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-(5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)pyrrolidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-(5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)pyrrolidin-3-amine
• 别名: N,N-dimethyl-1-[5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-2-pyridinyl]-3-pyrrolidinamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -4.15
• 极化表面积: 57.5 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.456334
• LogD (pH = 7.4): 0.109230414
• Log P: 1.7878718
• 摩尔折射率: 128.0211 cm^3
• 极化性: 43.734295 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 6