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

• ChemBase编号: 448246
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: C(=O)(N1CCN(c2ncccn2)CCC1)c1cnc(N(C2CCCCC2)C)cc1
• Canonical SMILES: CN(c1ccc(cn1)C(=O)N1CCCN(CC1)c1ncccn1)C1CCCCC1
• InChI: InChI=1S/C22H30N6O/c1-26(19-7-3-2-4-8-19)20-10-9-18(17-25-20)21(29)27-13-6-14-28(16-15-27)22-23-11-5-12-24-22/h5,9-12,17,19H,2-4,6-8,13-16H2,1H3
• InChIKey: LPELJZUXZALWBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0192456
• LogD (pH = 7.4): 3.1075594
• Log P: 3.1088128
• 摩尔折射率: 116.5535 cm^3
• 极化性: 42.990765 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -5.28
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4