N4-cyclopropyl-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 316174
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c1(nc(nc2c1CCN(Cc1sccc1)CC2)N)NC1CC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)NC1CC1)Cc1cccs1
• InChI: InChI=1S/C16H21N5S/c17-16-19-14-6-8-21(10-12-2-1-9-22-12)7-5-13(14)15(20-16)18-11-3-4-11/h1-2,9,11H,3-8,10H2,(H3,17,18,19,20)
• InChIKey: RZMKRDCMFKGZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-cyclopropyl-7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-cyclopropyl-7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-cyclopropyl-7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.594294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.107806
• LogD (pH = 7.4): 1.0092804
• Log P: 2.3695202
• 摩尔折射率: 92.6192 cm^3
• 极化性: 33.70749 Å^3
• 极化表面积: 67.07 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: 2
• Log P: 2.61
• LOG S: -2.72
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4