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

• ChemBase编号: 832038
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c12c(ncnc1CCN(C(=O)c1occc1)CC2)NCc1ncccc1
• Canonical SMILES: O=C(c1ccco1)N1CCc2c(CC1)c(ncn2)NCc1ccccn1
• InChI: InChI=1S/C19H19N5O2/c25-19(17-5-3-11-26-17)24-9-6-15-16(7-10-24)22-13-23-18(15)21-12-14-4-1-2-8-20-14/h1-5,8,11,13H,6-7,9-10,12H2,(H,21,22,23)
• InChIKey: HGYYQNQUPSNXTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(furan-2-carbonyl)-N-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 7-(furan-2-carbonyl)-N-(pyridin-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 7-(2-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: 17.1616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0913818
• LogD (pH = 7.4): 1.145596
• Log P: 1.146329
• 摩尔折射率: 98.5252 cm^3
• 极化性: 36.16252 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: 1.16
• LOG S: -1.44
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4