4-(1,2,3,6-tetrahydropyridin-1-yl)-7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 497679
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nc(nc2c1CCN(C(=O)c1sccc1)CC2)N)N1CC=CCC1
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N1CCC=CC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H21N5OS/c19-18-20-14-7-11-23(17(24)15-5-4-12-25-15)10-6-13(14)16(21-18)22-8-2-1-3-9-22/h1-2,4-5,12H,3,6-11H2,(H2,19,20,21)
• InChIKey: RHUMWRGPOZITRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,2,3,6-tetrahydropyridin-1-yl)-7-(thiophene-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-(3,6-dihydro-2H-pyridin-1-yl)-7-(thiophene-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-(3,6-dihydropyridin-1(2H)-yl)-7-(2-thienylcarbonyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 16.692417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5128946
• LogD (pH = 7.4): 2.4845479
• Log P: 2.540169
• 摩尔折射率: 103.0765 cm^3
• 极化性: 36.805035 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 1.94
• LOG S: -3.45
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2