2-ethyl-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 847922
• 分子式: C11H18N4
• 平均质量: 206.28742
• 单一同位素质量: 206.1531466
• SMILES: c1(nc(nc2c1CCNCC2)CC)NC
• Canonical SMILES: CCc1nc(NC)c2c(n1)CCNCC2
• InChI: InChI=1S/C11H18N4/c1-3-10-14-9-5-7-13-6-4-8(9)11(12-2)15-10/h13H,3-7H2,1-2H3,(H,12,14,15)
• InChIKey: QQGPRAKGNYMYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-ethyl-N-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-ethyl-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0641408
• LogD (pH = 7.4): -0.8368734
• Log P: 1.2924837
• 摩尔折射率: 63.2157 cm^3
• 极化性: 23.126837 Å^3
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.94
• LOG S: -0.5
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 2