N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine

• ChemBase编号: 546826
• 分子式: C20H25N9O
• 平均质量: 407.4722
• 单一同位素质量: 407.21820647
• SMILES: c1(n(cnn1)C)C(Nc1ncc(C(=O)N2CCN(c3ncccn3)CCC2)cc1)C
• Canonical SMILES: O=C(c1ccc(nc1)NC(c1nncn1C)C)N1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H25N9O/c1-15(18-26-24-14-27(18)2)25-17-6-5-16(13-23-17)19(30)28-9-4-10-29(12-11-28)20-21-7-3-8-22-20/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,23,25)
• InChIKey: XJDQLOHDOQUPGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• IUPAC传统名: N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]pyridin-2-amine
• 别名: N-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 16.381071
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.07894417
• LogD (pH = 7.4): 0.18391262
• Log P: 0.18543485
• 摩尔折射率: 117.8057 cm^3
• 极化性: 41.84204 Å^3
• 极化表面积: 104.96 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: 6
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.73
• 极化表面积: 104.96 Å^2
• 可自由旋转的化学键: 5