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

• ChemBase编号: 617824
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CCC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C17H23N7O/c1-13-14(12-20-17(21-13)22(2)3)15(25)23-8-5-9-24(11-10-23)16-18-6-4-7-19-16/h4,6-7,12H,5,8-11H2,1-3H3
• InChIKey: VIYFTFRISNYQFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.81625056
• LogD (pH = 7.4): 0.81936336
• Log P: 0.8194031
• 摩尔折射率: 98.5845 cm^3
• 极化性: 35.41664 Å^3
• 极化表面积: 78.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.81
• 极化表面积: 78.35 Å^2