4-[1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)ethyl]morpholine

• ChemBase编号: 506795
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c2c(ncn1)CCNCC2)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C19H31N5O/c1-15(23-10-12-25-13-11-23)16-4-8-24(9-5-16)19-17-2-6-20-7-3-18(17)21-14-22-19/h14-16,20H,2-13H2,1H3
• InChIKey: GXCANYVFZQFSIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)ethyl]morpholine
• 别名: 4-[4-(1-morpholin-4-ylethyl)piperidin-1-yl]-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): -4.582061
• LogD (pH = 7.4): -1.7107723
• Log P: 1.3544402
• 摩尔折射率: 101.9616 cm^3
• 极化性: 38.699497 Å^3
• 极化表面积: 53.52 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: 1
• Log P: 0.26
• LOG S: -0.93
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3