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

• ChemBase编号: 825825
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: n1c(nc2c(c1NCC(Cc1occc1)CO)CCNCC2)C1CC1
• Canonical SMILES: OCC(Cc1ccco1)CNc1nc(nc2c1CCNCC2)C1CC1
• InChI: InChI=1S/C19H26N4O2/c24-12-13(10-15-2-1-9-25-15)11-21-19-16-5-7-20-8-6-17(16)22-18(23-19)14-3-4-14/h1-2,9,13-14,20,24H,3-8,10-12H2,(H,21,22,23)
• InChIKey: TWMIOYJCTYQPTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.416458
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6154422
• LogD (pH = 7.4): -0.4152572
• Log P: 1.7083871
• 摩尔折射率: 98.803 cm^3
• 极化性: 36.777145 Å^3
• 极化表面积: 83.21 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: 0.91
• LOG S: -1.47
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 7