N2-cyclopropyl-N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 663489
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c1(nc(nc2c1CCNCC2)NC1CC1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(c1nc(NC2CC2)nc2c1CCNCC2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H27N7/c1-26(11-14-10-17(25-24-14)12-2-3-12)18-15-6-8-20-9-7-16(15)22-19(23-18)21-13-4-5-13/h10,12-13,20H,2-9,11H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: KQYWENFGVSKXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-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: 14.064154
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.4682862
• LogD (pH = 7.4): -0.1438393
• Log P: 2.0195472
• 摩尔折射率: 105.6711 cm^3
• 极化性: 38.41874 Å^3
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.32
• LOG S: -1.9
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 6