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

• ChemBase编号: 668678
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: n1c(c2c(nc1N)CCNCC2)NCc1nc(sc1)c1ccccc1
• Canonical SMILES: Nc1nc(NCc2csc(n2)c2ccccc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H20N6S/c19-18-23-15-7-9-20-8-6-14(15)16(24-18)21-10-13-11-25-17(22-13)12-4-2-1-3-5-12/h1-5,11,20H,6-10H2,(H3,19,21,23,24)
• InChIKey: MOXZBWHWNGLIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-phenyl-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-phenyl-1,3-thiazol-4-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(2-phenyl-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: 17.53486
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2975914
• LogD (pH = 7.4): 0.19572048
• Log P: 2.3730612
• 摩尔折射率: 113.0112 cm^3
• 极化性: 38.302677 Å^3
• 极化表面积: 88.75 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: 4
• 质子供体: 3
• Log P: 2.8
• LOG S: -3.15
• 极化表面积: 88.75 Å^2
• 可自由旋转的化学键: 4