(4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)methanamine

• ChemBase编号: 497397
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(N2CC(OCC2)CN)c2c(ncn1)CCNCC2
• Canonical SMILES: NCC1OCCN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C13H21N5O/c14-7-10-8-18(5-6-19-10)13-11-1-3-15-4-2-12(11)16-9-17-13/h9-10,15H,1-8,14H2
• InChIKey: ZIJUQZFGOMDCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)methanamine
• IUPAC传统名: (4-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}morpholin-2-yl)methanamine
• 别名: 1-[4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.3946533
• LogD (pH = 7.4): -4.046211
• Log P: -0.2867584
• 摩尔折射率: 74.8937 cm^3
• 极化性: 28.385803 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.6
• LOG S: 0.58
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 2