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

• ChemBase编号: 791795
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCCc1occc1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)N1CCc2c(CC1)c(ncn2)NCCc1ccco1
• InChI: InChI=1S/C19H25N5O2/c25-19(23-9-1-2-10-23)24-11-6-16-17(7-12-24)21-14-22-18(16)20-8-5-15-4-3-13-26-15/h3-4,13-14H,1-2,5-12H2,(H,20,21,22)
• InChIKey: PTOILDDVJWSWPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.6
• 质子受体: 4
• 质子供体: 1
• LOG S: -4.01
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4

JChem

• Acid pKa: 19.71519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9505592
• LogD (pH = 7.4): 1.0071464
• Log P: 1.007919
• 摩尔折射率: 101.4103 cm^3
• 极化性: 37.22245 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true