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

• ChemBase编号: 433703
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: n1c(nc2c(c1NCCc1sccc1)CCNCC2)c1ccncc1
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NCCc1cccs1)c1ccncc1
• InChI: InChI=1S/C19H21N5S/c1-2-15(25-13-1)5-12-22-19-16-6-10-21-11-7-17(16)23-18(24-19)14-3-8-20-9-4-14/h1-4,8-9,13,21H,5-7,10-12H2,(H,22,23,24)
• InChIKey: ZTEMDCHMCNEEPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-4-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-4-yl)-N-[2-(thiophen-2-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-pyridin-4-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): -0.13363527
• LogD (pH = 7.4): 1.0514574
• Log P: 3.1643243
• 摩尔折射率: 113.5865 cm^3
• 极化性: 38.905983 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: 1.79
• LOG S: -2.28
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5