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

• ChemBase编号: 727409
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(nc(nc2c1CCNCC2)c1ncccc1)NC(c1sccc1)C
• Canonical SMILES: CC(c1cccs1)Nc1nc(nc2c1CCNCC2)c1ccccn1
• InChI: InChI=1S/C19H21N5S/c1-13(17-6-4-12-25-17)22-18-14-7-10-20-11-8-15(14)23-19(24-18)16-5-2-3-9-21-16/h2-6,9,12-13,20H,7-8,10-11H2,1H3,(H,22,23,24)
• InChIKey: JUXBMHFPEVLBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-N-[1-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(pyridin-2-yl)-N-[1-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-2-yl-N-[1-(2-thienyl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 极化性: 38.99441 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.824274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.40754962
• LogD (pH = 7.4): 1.598599
• Log P: 3.6876323
• 摩尔折射率: 112.7679 cm^3

Provided by Chembridge

• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.07