N-(cyclopropylmethyl)-5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-amine

• ChemBase编号: 548713
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)c2cnc(NCC3CC3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(nc1)NCC1CC1
• InChI: InChI=1S/C19H30N4O/c1-4-17-13-22(9-10-23(17)14(2)3)19(24)16-7-8-18(21-12-16)20-11-15-5-6-15/h7-8,12,14-15,17H,4-6,9-11,13H2,1-3H3,(H,20,21)
• InChIKey: YDAOCDPAHYFQKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-5-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-(cyclopropylmethyl)-5-(3-ethyl-4-isopropylpiperazine-1-carbonyl)pyridin-2-amine
• 别名: N-(cyclopropylmethyl)-5-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.0053407443
• LogD (pH = 7.4): 1.8227851
• Log P: 2.4609787
• 摩尔折射率: 99.3825 cm^3
• 极化性: 37.410633 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.44
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4