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

• ChemBase编号: 824248
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1c(nc2c(c1NCCc1nccnc1)CCNCC2)c1cnccc1
• Canonical SMILES: c1cnc(cn1)CCNc1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C19H21N7/c1-2-14(12-21-6-1)18-25-17-5-8-20-7-4-16(17)19(26-18)24-9-3-15-13-22-10-11-23-15/h1-2,6,10-13,20H,3-5,7-9H2,(H,24,25,26)
• InChIKey: PJNLHEALHMSVJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrazin-2-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-[2-(pyrazin-2-yl)ethyl]-2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(2-pyrazin-2-ylethyl)-2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4361906
• LogD (pH = 7.4): -1.2462054
• Log P: 0.86128384
• 摩尔折射率: 111.6946 cm^3
• 极化性: 38.469177 Å^3
• 极化表面积: 88.51 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: 6
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.36
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 5