4-[1-(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)ethyl]morpholine

• ChemBase编号: 742631
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(c2c(nc(n1)C)CCNCC2)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1nc(C)nc2c1CCNCC2
• InChI: InChI=1S/C20H33N5O/c1-15(24-11-13-26-14-12-24)17-5-9-25(10-6-17)20-18-3-7-21-8-4-19(18)22-16(2)23-20/h15,17,21H,3-14H2,1-2H3
• InChIKey: RIAWDNPBUWLCQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}piperidin-4-yl)ethyl]morpholine
• 别名: 2-methyl-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): -4.2689657
• LogD (pH = 7.4): -1.2474997
• Log P: 1.8696558
• 摩尔折射率: 106.586 cm^3
• 极化性: 40.464024 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: 1.92
• LOG S: -2.45
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 3