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

• ChemBase编号: 610284
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1c(c2c(nc1NC1CC1)CCNCC2)N(CCCC1OCCC1)C
• Canonical SMILES: CN(c1nc(NC2CC2)nc2c1CCNCC2)CCCC1CCCO1
• InChI: InChI=1S/C19H31N5O/c1-24(12-2-4-15-5-3-13-25-15)18-16-8-10-20-11-9-17(16)22-19(23-18)21-14-6-7-14/h14-15,20H,2-13H2,1H3,(H,21,22,23)
• InChIKey: VNNQJLMMDKIWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-cyclopropyl-N4-methyl-N4-[3-(oxolan-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N2-cyclopropyl-N4-methyl-N4-[3-(oxolan-2-yl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~2~-cyclopropyl-N~4~-methyl-N~4~-[3-(tetrahydrofuran-2-yl)propyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.06921
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.233142
• LogD (pH = 7.4): 0.11636646
• Log P: 2.2819989
• 摩尔折射率: 103.3149 cm^3
• 极化性: 38.31292 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -1.55
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 7