3-(3-methoxyphenoxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine

• ChemBase编号: 835582
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(N2CC(C2)Oc2cc(OC)ccc2)c2c(nc(n1)C)CCNCC2
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C19H24N4O2/c1-13-21-18-7-9-20-8-6-17(18)19(22-13)23-11-16(12-23)25-15-5-3-4-14(10-15)24-2/h3-5,10,16,20H,6-9,11-12H2,1-2H3
• InChIKey: QVCSXYCIDXAGNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• IUPAC传统名: 3-(3-methoxyphenoxy)-1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidine
• 别名: 4-[3-(3-methoxyphenoxy)azetidin-1-yl]-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77497995
• LogD (pH = 7.4): 0.45457464
• Log P: 2.5790493
• 摩尔折射率: 97.5402 cm^3
• 极化性: 37.031803 Å^3
• 极化表面积: 59.51 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: 2.66
• LOG S: -2.94
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4