N-(cyclohex-1-en-1-ylmethyl)-7-(furan-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 613490
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(ncnc1CCN(C(=O)c1occc1)CC2)NCC1=CCCCC1
• Canonical SMILES: O=C(c1ccco1)N1CCc2c(CC1)c(ncn2)NCC1=CCCCC1
• InChI: InChI=1S/C20H24N4O2/c25-20(18-7-4-12-26-18)24-10-8-16-17(9-11-24)22-14-23-19(16)21-13-15-5-2-1-3-6-15/h4-5,7,12,14H,1-3,6,8-11,13H2,(H,21,22,23)
• InChIKey: FYMSFPUQZUMVDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-7-(furan-2-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-7-(furan-2-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: N-(cyclohex-1-en-1-ylmethyl)-7-(2-furoyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.529549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2911582
• LogD (pH = 7.4): 2.3439958
• Log P: 2.344714
• 摩尔折射率: 103.1097 cm^3
• 极化性: 37.53667 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4