4-{1-[2-(ethoxymethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]azetidin-3-yl}morpholine

• ChemBase编号: 541167
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: c1(N2CC(C2)N2CCOCC2)c2c(nc(n1)COCC)CCNCC2
• Canonical SMILES: CCOCc1nc(N2CC(C2)N2CCOCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H29N5O2/c1-2-24-13-17-20-16-4-6-19-5-3-15(16)18(21-17)23-11-14(12-23)22-7-9-25-10-8-22/h14,19H,2-13H2,1H3
• InChIKey: KRVZBTRIJNFVJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.616566
• LogD (pH = 7.4): -1.0742368
• Log P: 1.0049802
• 摩尔折射率: 98.8204 cm^3
• 极化性: 37.557663 Å^3
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.43
• LOG S: -0.36
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 5