N-(cyclopropylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 539355
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCC1CC1
• Canonical SMILES: c1nc(NCC2CC2)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C16H17N3O/c1-2-4-15-12(3-1)7-13-14(9-20-15)18-10-19-16(13)17-8-11-5-6-11/h1-4,10-11H,5-9H2,(H,17,18,19)
• InChIKey: TUUQVXGLXUWDIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-(cyclopropylmethyl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-(cyclopropylmethyl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.930973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6560953
• LogD (pH = 7.4): 2.6642652
• Log P: 2.6643703
• 摩尔折射率: 79.4044 cm^3
• 极化性: 29.451862 Å^3
• 极化表面积: 47.04 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.92
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 3