N4-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase编号: 635891
• 分子式: C15H26N6O
• 平均质量: 306.40654
• 单一同位素质量: 306.21680948
• SMILES: c1(nc(nc2c1CCNCC2)N)N[C@@H]1[C@H](CN(C1)CC)OC
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1Nc1nc(N)nc2c1CCNCC2)CC
• InChI: InChI=1S/C15H26N6O/c1-3-21-8-12(13(9-21)22-2)18-14-10-4-6-17-7-5-11(10)19-15(16)20-14/h12-13,17H,3-9H2,1-2H3,(H3,16,18,19,20)/t12-,13-/m0/s1
• InChIKey: AHOLANMXXAVDIH-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N4-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC传统名: N4-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• 别名: N~4~-[(3S*,4S*)-1-ethyl-4-methoxypyrrolidin-3-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.412813
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.0368714
• LogD (pH = 7.4): -2.806417
• Log P: 0.1600393
• 摩尔折射率: 89.7934 cm^3
• 极化性: 33.2097 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 3
• Log P: 0.07
• LOG S: -0.49
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4