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

• ChemBase编号: 632003
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c1(nc(nc2c1CCNCC2)N)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)OCc2cccnc2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H26N6O/c20-19-23-17-6-9-21-8-5-16(17)18(24-19)25-10-2-4-15(12-25)26-13-14-3-1-7-22-11-14/h1,3,7,11,15,21H,2,4-6,8-10,12-13H2,(H2,20,23,24)
• InChIKey: KKWMERTVQDTXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• IUPAC传统名: 4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-2-amine
• 别名: 4-[3-(pyridin-3-ylmethoxy)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: 17.574467
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.2318602
• LogD (pH = 7.4): -0.7275507
• Log P: 1.4442086
• 摩尔折射率: 103.556 cm^3
• 极化性: 38.52661 Å^3
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: 0.17
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 4