2,2-dimethyl-4-[7-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine

• ChemBase编号: 669836
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c2c(ncn1)CCN(CC2)Cc1ncccc1)N1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCN(C1)c1ncnc2c1CCN(CC2)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-20(2)14-25(11-12-26-20)19-17-6-9-24(10-7-18(17)22-15-23-19)13-16-5-3-4-8-21-16/h3-5,8,15H,6-7,9-14H2,1-2H3
• InChIKey: YSPMKQINAGSTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-4-[7-(pyridin-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• IUPAC传统名: 2,2-dimethyl-4-[7-(pyridin-2-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholine
• 别名: 4-(2,2-dimethylmorpholin-4-yl)-7-(pyridin-2-ylmethyl)-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: 0
• LogD (pH = 5.5): -0.20033799
• LogD (pH = 7.4): 1.554865
• Log P: 2.1189306
• 摩尔折射率: 103.5589 cm^3
• 极化性: 39.228024 Å^3
• 极化表面积: 54.38 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: 0
• Log P: 1.06
• LOG S: -0.38
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 3