N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 651564
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNc1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H30N4O2/c1-16-24-20-15-28-21-7-4-3-6-18(21)12-19(20)22(25-16)23-13-17-8-10-26(14-17)9-5-11-27-2/h3-4,6-7,17H,5,8-15H2,1-2H3,(H,23,24,25)
• InChIKey: IEKSWSJTFZGIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.665714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.96823514
• LogD (pH = 7.4): 0.49142987
• Log P: 2.5770338
• 摩尔折射率: 113.565 cm^3
• 极化性: 42.64447 Å^3
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.64
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 7