2-(furan-2-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase编号: 583989
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(nc2c1CCNCC2)c1occc1)NC1CC2(OC1)CCCC2
• Canonical SMILES: N1CCc2c(CC1)nc(nc2NC1COC2(C1)CCCC2)c1ccco1
• InChI: InChI=1S/C20H26N4O2/c1-2-8-20(7-1)12-14(13-26-20)22-18-15-5-9-21-10-6-16(15)23-19(24-18)17-4-3-11-25-17/h3-4,11,14,21H,1-2,5-10,12-13H2,(H,22,23,24)
• InChIKey: BMISPLXQPCFSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC传统名: 2-(furan-2-yl)-N-{1-oxaspiro[4.4]nonan-3-yl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• 别名: 2-(2-furyl)-N-1-oxaspiro[4.4]non-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 18.19805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8129745
• LogD (pH = 7.4): 0.38432452
• Log P: 2.4650426
• 摩尔折射率: 111.6793 cm^3
• 极化性: 38.803047 Å^3
• 极化表面积: 72.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.7
• 极化表面积: 72.21 Å^2
• 可自由旋转的化学键: 3