4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine

• ChemBase编号: 490958
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CC(CN2CCOCC2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)CN2CCOCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C18H30N6O/c19-18-21-16-4-6-20-5-3-15(16)17(22-18)24-7-1-2-14(13-24)12-23-8-10-25-11-9-23/h14,20H,1-13H2,(H2,19,21,22)
• InChIKey: CIOGVZGHKHHEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-[3-(morpholin-4-ylmethyl)piperidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-amine

理论计算性质

JChem

• Acid pKa: 17.57749
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.790921
• LogD (pH = 7.4): -1.6978098
• Log P: 0.82928205
• 摩尔折射率: 102.0904 cm^3
• 极化性: 38.001568 Å^3
• 极化表面积: 79.54 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: 2
• Log P: 0.0
• LOG S: -0.72
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3