4-methoxy-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine

• ChemBase编号: 695600
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1c(N2CCN(Cc3sccc3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C15H21N5OS/c1-21-14-10-13(17-15(16)18-14)20-6-3-5-19(7-8-20)11-12-4-2-9-22-12/h2,4,9-10H,3,5-8,11H2,1H3,(H2,16,17,18)
• InChIKey: MXCHEUGXONIADP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methoxy-6-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]pyrimidin-2-amine
• 别名: 4-methoxy-6-[4-(2-thienylmethyl)-1,4-diazepan-1-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.35386
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1593951
• LogD (pH = 7.4): 1.4290814
• Log P: 2.583317
• 摩尔折射率: 91.3055 cm^3
• 极化性: 33.443836 Å^3
• 极化表面积: 67.51 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: 1
• Log P: 2.43
• LOG S: -2.6
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4