2,7-dimethyl-N-[1-(thiophen-3-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 760344
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(c2c(nc(n1)C)CCN(CC2)C)NC(Cc1cscc1)C
• Canonical SMILES: CN1CCc2c(CC1)nc(nc2NC(Cc1cscc1)C)C
• InChI: InChI=1S/C17H24N4S/c1-12(10-14-6-9-22-11-14)18-17-15-4-7-21(3)8-5-16(15)19-13(2)20-17/h6,9,11-12H,4-5,7-8,10H2,1-3H3,(H,18,19,20)
• InChIKey: DVGWBNUGQXCNOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-[1-(thiophen-3-yl)propan-2-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2,7-dimethyl-N-[1-(thiophen-3-yl)propan-2-yl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2,7-dimethyl-N-[1-methyl-2-(3-thienyl)ethyl]-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: 1
• LogD (pH = 5.5): 0.49494055
• LogD (pH = 7.4): 2.3404305
• Log P: 3.1996052
• 摩尔折射率: 94.7757 cm^3
• 极化性: 34.97133 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.22
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4