N4-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 371073
• 分子式: C16H18N8S
• 平均质量: 354.43272
• 单一同位素质量: 354.13751362
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1nc(sc1)c1nccnc1
• Canonical SMILES: Nc1nc(NCc2csc(n2)c2cnccn2)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H18N8S/c17-16-23-12-2-4-18-3-1-11(12)14(24-16)21-7-10-9-25-15(22-10)13-8-19-5-6-20-13/h5-6,8-9,18H,1-4,7H2,(H3,17,21,23,24)
• InChIKey: AZMJVRZKMFEWDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.534853
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.3469834
• LogD (pH = 7.4): -1.8537726
• Log P: 0.32356665
• 摩尔折射率: 108.3254 cm^3
• 极化性: 36.556744 Å^3
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.13
• LOG S: -1.74
• 极化表面积: 114.53 Å^2
• 可自由旋转的化学键: 4