N,N-dimethyl-1-({4-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)cyclopentan-1-amine

• ChemBase编号: 550479
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: c1(nnn(c1)CC1(N(C)C)CCCC1)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: CN(C1(CCCC1)Cn1nnc(c1)c1cnc(nc1)N1CCOCC1)C
• InChI: InChI=1S/C18H27N7O/c1-23(2)18(5-3-4-6-18)14-25-13-16(21-22-25)15-11-19-17(20-12-15)24-7-9-26-10-8-24/h11-13H,3-10,14H2,1-2H3
• InChIKey: HDYFHTZJBXYUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-({4-[2-(morpholin-4-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)cyclopentan-1-amine
• IUPAC传统名: N,N-dimethyl-1-({4-[2-(morpholin-4-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}methyl)cyclopentan-1-amine
• 别名: N,N-dimethyl-1-{[4-(2-morpholin-4-ylpyrimidin-5-yl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.4053828
• LogD (pH = 7.4): -0.17076054
• Log P: 1.9952399
• 摩尔折射率: 112.5179 cm^3
• 极化性: 39.346878 Å^3
• 极化表面积: 72.2 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: 0
• Log P: 1.17
• LOG S: -1.8
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5