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

• ChemBase编号: 782633
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1c(nc2c(c1NCCc1sccc1)CCNCC2)c1cnccc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCc1cccs1)c1cccnc1
• InChI: InChI=1S/C19H21N5S/c1-3-14(13-21-8-1)18-23-17-7-10-20-9-6-16(17)19(24-18)22-11-5-15-4-2-12-25-15/h1-4,8,12-13,20H,5-7,9-11H2,(H,22,23,24)
• InChIKey: JMXYYFXKQGETPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(pyridin-3-yl)-N-[2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-3-yl-N-[2-(2-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1331371
• LogD (pH = 7.4): 1.056829
• Log P: 3.1643243
• 摩尔折射率: 113.5865 cm^3
• 极化性: 38.907852 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.45
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5