7-(furan-3-carbonyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 376927
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: C(=O)(c1cocc1)N1CCc2c(ncnc2CC1)NCc1ncccc1
• Canonical SMILES: O=C(c1ccoc1)N1CCc2c(CC1)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C19H19N5O2/c25-19(14-6-10-26-12-14)24-8-4-16-17(5-9-24)22-13-23-18(16)21-11-15-3-1-2-7-20-15/h1-3,6-7,10,12-13H,4-5,8-9,11H2,(H,21,22,23)
• InChIKey: MMKLLVUNOAFIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-3-carbonyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-3-carbonyl)-N-(pyridin-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(3-furoyl)-N-(pyridin-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 17.161602
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1713806
• LogD (pH = 7.4): 1.225595
• Log P: 1.2263279
• 摩尔折射率: 98.6477 cm^3
• 极化性: 36.159134 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 0.99
• LOG S: -1.29
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4