4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine

• ChemBase编号: 555525
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(c2c(nc1c1occc1)CCN(CC1CC1)CC2)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1nc(nc2c1CCN(CC2)CC1CC1)c1ccco1
• InChI: InChI=1S/C20H26N4O2/c1-2-18(26-11-1)19-21-17-6-8-23(14-15-3-4-15)7-5-16(17)20(22-19)24-9-12-25-13-10-24/h1-2,11,15H,3-10,12-14H2
• InChIKey: PHCOYMKKGQTRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• IUPAC传统名: 4-[7-(cyclopropylmethyl)-2-(furan-2-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• 别名: 7-(cyclopropylmethyl)-2-(2-furyl)-4-morpholin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.27500728
• LogD (pH = 7.4): 1.3296976
• Log P: 3.0570645
• 摩尔折射率: 112.3124 cm^3
• 极化性: 38.802612 Å^3
• 极化表面积: 54.63 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: 0
• Log P: 1.59
• LOG S: -2.13
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4