N-ethyl-1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 737712
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1nc(nc2c1CCNCC2)c1ccco1
• InChI: InChI=1S/C19H25N5O2/c1-2-21-19(25)13-7-10-24(12-13)18-14-5-8-20-9-6-15(14)22-17(23-18)16-4-3-11-26-16/h3-4,11,13,20H,2,5-10,12H2,1H3,(H,21,25)
• InChIKey: UIHRVYORCJLEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.278837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5117427
• LogD (pH = 7.4): -0.31110883
• Log P: 1.7654008
• 摩尔折射率: 111.0956 cm^3
• 极化性: 38.212055 Å^3
• 极化表面积: 83.29 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: 2
• Log P: -0.46
• LOG S: -2.71
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 4