N4-[(2-aminopyrimidin-5-yl)methyl]-N2-cyclopropyl-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 859958
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c1(nc(nc2c1CCNCC2)NC1CC1)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Nc1ncc(cn1)CN(c1nc(NC2CC2)nc2c1CCNCC2)C
• InChI: InChI=1S/C17H24N8/c1-25(10-11-8-20-16(18)21-9-11)15-13-4-6-19-7-5-14(13)23-17(24-15)22-12-2-3-12/h8-9,12,19H,2-7,10H2,1H3,(H2,18,20,21)(H,22,23,24)
• InChIKey: NLXQTSGJBSEATR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-aminopyrimidin-5-yl)methyl]-N2-cyclopropyl-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(2-aminopyrimidin-5-yl)methyl]-N2-cyclopropyl-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(2-aminopyrimidin-5-yl)methyl]-N~2~-cyclopropyl-N~4~-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.948417
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.560046
• LogD (pH = 7.4): -1.2270297
• Log P: 0.93691033
• 摩尔折射率: 101.4735 cm^3
• 极化性: 36.252346 Å^3
• 极化表面积: 104.88 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: 5
• 质子供体: 3
• Log P: -0.27
• LOG S: -1.75
• 极化表面积: 104.88 Å^2
• 可自由旋转的化学键: 5