4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 822959
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(nc(nc2c1CCN(Cc1cscc1)CC2)N)N1CC=CC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CC=CC1)Cc1cscc1
• InChI: InChI=1S/C17H21N5S/c18-17-19-15-4-9-21(11-13-5-10-23-12-13)8-3-14(15)16(20-17)22-6-1-2-7-22/h1-2,5,10,12H,3-4,6-9,11H2,(H2,18,19,20)
• InChIKey: CUGHKZUWAJQKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(thiophen-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(2,5-dihydropyrrol-1-yl)-7-(thiophen-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(2,5-dihydro-1H-pyrrol-1-yl)-7-(3-thienylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.564781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37628576
• LogD (pH = 7.4): 1.6757065
• Log P: 2.7624726
• 摩尔折射率: 98.2083 cm^3
• 极化性: 35.30018 Å^3
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.35
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 3