1-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-3-ethoxypropan-2-ol

• ChemBase编号: 698297
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: n1c(nc2c(c1NCC(O)COCC)CCNCC2)C1CC1
• Canonical SMILES: CCOCC(CNc1nc(nc2c1CCNCC2)C1CC1)O
• InChI: InChI=1S/C16H26N4O2/c1-2-22-10-12(21)9-18-16-13-5-7-17-8-6-14(13)19-15(20-16)11-3-4-11/h11-12,17,21H,2-10H2,1H3,(H,18,19,20)
• InChIKey: LJXBKGJQMUWLST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-3-ethoxypropan-2-ol
• IUPAC传统名: 1-({2-cyclopropyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}amino)-3-ethoxypropan-2-ol
• 别名: 1-[(2-cyclopropyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)amino]-3-ethoxypropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.090748
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.3638375
• LogD (pH = 7.4): -1.1648902
• Log P: 0.95819455
• 摩尔折射率: 87.7426 cm^3
• 极化性: 32.93206 Å^3
• 极化表面积: 79.3 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: 5
• 质子供体: 3
• Log P: 0.61
• LOG S: -0.95
• 极化表面积: 79.3 Å^2
• 可自由旋转的化学键: 7