N-methyl-N-(pyridin-2-ylmethyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase编号: 350600
• 分子式: C22H25N7O
• 平均质量: 403.4802
• 单一同位素质量: 403.21205846
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(Cc2ncccc2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1ccccn1)C)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C22H25N7O/c1-27(17-19-6-2-3-9-23-19)20-8-7-18(16-26-20)21(30)28-12-5-13-29(15-14-28)22-24-10-4-11-25-22/h2-4,6-11,16H,5,12-15,17H2,1H3
• InChIKey: PWLCSKOFRRFDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyridin-2-ylmethyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-methyl-N-(pyridin-2-ylmethyl)-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N-methyl-N-(2-pyridinylmethyl)-5-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7959113
• LogD (pH = 7.4): 1.8964126
• Log P: 1.897815
• 摩尔折射率: 117.4728 cm^3
• 极化性: 43.206886 Å^3
• 极化表面积: 78.35 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: 0
• Log P: 0.68
• LOG S: -4.67
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5