N-methyl-N-(oxolan-2-ylmethyl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 663986
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(CC2OCCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(CC1CCCO1)C)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O2/c1-24(16-19-4-2-13-28-19)20-6-5-18(14-22-20)21(27)25-11-7-17(8-12-25)15-26-10-3-9-23-26/h3,5-6,9-10,14,17,19H,2,4,7-8,11-13,15-16H2,1H3
• InChIKey: GQHFEABLTFZJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxolan-2-ylmethyl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-(oxolan-2-ylmethyl)-5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-5-{[4-(1H-pyrazol-1-ylmethyl)-1-piperidinyl]carbonyl}-N-(tetrahydro-2-furanylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7838933
• LogD (pH = 7.4): 1.8717471
• Log P: 1.8729995
• 摩尔折射率: 121.0121 cm^3
• 极化性: 41.07016 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -4.73
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6