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

• ChemBase编号: 386213
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3)CCC2)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H22N6O/c1-13-15(11-20-17(18)21-13)16(24)23-8-4-7-22(9-10-23)12-14-5-2-3-6-19-14/h2-3,5-6,11H,4,7-10,12H2,1H3,(H2,18,20,21)
• InChIKey: PYEVYJYGNVIWPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.992781
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1310517
• LogD (pH = 7.4): -0.2175201
• Log P: -0.17568998
• 摩尔折射率: 93.681 cm^3
• 极化性: 34.82681 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -0.97
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3